1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C177H146ClF16N9O42 — CID 158312003

IUPAC1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESCCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.CN(C)Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H19F2NO4.C19H16F2O4.C19H20N2O4.C19H18O4.C17H10F5NO4.C17H13F2NO5.C17H13F2NO4.C17H15NO5.C16H12ClNO4.C16H10F3NO4/c1-23(2)12-14-5-3-4-6-15(14)17(25)9-8-16(24)13-7-10-18-19(11-13)27-20(21,22)26-18;1-2-12-5-3-4-6-14(12)16(23)9-8-15(22)13-7-10-17-18(11-13)25-19(20,21)24-17;1-21(2)11-14-4-3-9-20-19(14)16(23)7-6-15(22)13-5-8-17-18(10-13)25-12-24-17;1-2-13-5-3-4-6-15(13)17(21)9-8-16(20)14-7-10-18-19(11-14)23-12-22-18;18-16(19,20)10-2-1-7-23-15(10)12(25)5-4-11(24)9-3-6-13-14(8-9)27-17(21,22)26-13;1-23-14-3-2-8-20-16(14)12(22)6-5-11(21)10-4-7-13-15(9-10)25-17(18,19)24-13;1-10-3-2-8-20-16(10)13(22)6-5-12(21)11-4-7-14-15(9-11)24-17(18,19)23-14;1-21-15-3-2-8-18-17(15)13(20)6-5-12(19)11-4-7-14-16(9-11)23-10-22-14;17-11-2-1-7-18-16(11)13(20)5-4-12(19)10-3-6-14-15(8-10)22-9-21-14;17-10-2-1-7-20-15(10)12(22)5-4-11(21)9-3-6-13-14(8-9)24-16(18,19)23-13/h3-7,10-11H,8-9,12H2,1-2H3;3-7,10-11H,2,8-9H2,1H3;3-5,8-10H,6-7,11-12H2,1-2H3;3-7,10-11H,2,8-9,12H2,1H3;1-3,6-8H,4-5H2;2-4,7-9H,5-6H2,1H3;2-4,7-9H,5-6H2,1H3;2-4,7-9H,5-6,10H2,1H3;1-3,6-8H,4-5,9H2;1-3,6-8H,4-5H2
InChIKeyGNUFWOJEADKJLQ-UHFFFAOYSA-N
MW3410.56 g/mol
LogP35.32
Rot. Bonds58

About 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 158312003) has the molecular formula C177H146ClF16N9O42 and a molecular weight of 3410.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID158312003
Molecular FormulaC177H146ClF16N9O42
Molecular Weight3410.56 g/mol
Exact Mass3407.90
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESCCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.CN(C)Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H19F2NO4.C19H16F2O4.C19H20N2O4.C19H18O4.C17H10F5NO4.C17H13F2NO5.C17H13F2NO4.C17H15NO5.C16H12ClNO4.C16H10F3NO4/c1-23(2)12-14-5-3-4-6-15(14)17(25)9-8-16(24)13-7-10-18-19(11-13)27-20(21,22)26-18;1-2-12-5-3-4-6-14(12)16(23)9-8-15(22)13-7-10-17-18(11-13)25-19(20,21)24-17;1-21(2)11-14-4-3-9-20-19(14)16(23)7-6-15(22)13-5-8-17-18(10-13)25-12-24-17;1-2-13-5-3-4-6-15(13)17(21)9-8-16(20)14-7-10-18-19(11-14)23-12-22-18;18-16(19,20)10-2-1-7-23-15(10)12(25)5-4-11(24)9-3-6-13-14(8-9)27-17(21,22)26-13;1-23-14-3-2-8-20-16(14)12(22)6-5-11(21)10-4-7-13-15(9-10)25-17(18,19)24-13;1-10-3-2-8-20-16(10)13(22)6-5-12(21)11-4-7-14-15(9-11)24-17(18,19)23-14;1-21-15-3-2-8-18-17(15)13(20)6-5-12(19)11-4-7-14-16(9-11)23-10-22-14;17-11-2-1-7-18-16(11)13(20)5-4-12(19)10-3-6-14-15(8-10)22-9-21-14;17-10-2-1-7-20-15(10)12(22)5-4-11(21)9-3-6-13-14(8-9)24-16(18,19)23-13/h3-7,10-11H,8-9,12H2,1-2H3;3-7,10-11H,2,8-9H2,1H3;3-5,8-10H,6-7,11-12H2,1-2H3;3-7,10-11H,2,8-9,12H2,1H3;1-3,6-8H,4-5H2;2-4,7-9H,5-6H2,1H3;2-4,7-9H,5-6H2,1H3;2-4,7-9H,5-6,10H2,1H3;1-3,6-8H,4-5,9H2;1-3,6-8H,4-5H2
InChIKeyGNUFWOJEADKJLQ-UHFFFAOYSA-N
XLogP35.32
TPSA641.17 Ų
H-Bond Donors
H-Bond Acceptors51
Rotatable Bonds58
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003410.56
LogP ≤ 535.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1051

Analyze 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[(Dimethylamino)methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 157178907
1-(1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
CID 157193882
Methyl 4-amino-6-(1,3-benzodioxol-5-yl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-(4-chloro-2,5-difluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoro-3-methoxypyridine-2-carboxylate;methyl 4-amino-5-fluoro-3-methoxy-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 157994472
1-[2-[(Dimethylamino)methyl]phenyl]-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 158051304
1-(3-Chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 158330545
1-[2-[(Dimethylamino)methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 158500634
1-(1,3-Benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 159435841
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 160260637
1-(1,3-Benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 160428665
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 161772400
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1H-indol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 161819988
1-[2-[(Dimethylamino)methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 161983211

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 158312003) is 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.CN(C)Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is GNUFWOJEADKJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4.C19H16F2O4.C19H20N2O4.C19H18O4.C17H10F5NO4.C17H13F2NO5.C17H13F2NO4.C17H15NO5.C16H12ClNO4.C16H10F3NO4/c1-23(2)12-14-5-3-4-6-15(14)17(25)9-8-16(24)13-7-10-18-19(11-13)27-20(21,22)26-18;1-2-12-5-3-4-6-14(12)16(23)9-8-15(22)13-7-10-17-18(11-13)25-19(20,21)24-17;1-21(2)11-14-4-3-9-20-19(14)16(23)7-6-15(22)13-5-8-17-18(10-13)25-12-24-17;1-2-13-5-3-4-6-15(13)17(21)9-8-16(20)14-7-10-18-19(11-14)23-12-22-18;18-16(19,20)10-2-1-7-23-15(10)12(25)5-4-11(24)9-3-6-13-14(8-9)27-17(21,22)26-13;1-23-14-3-2-8-20-16(14)12(22)6-5-11(21)10-4-7-13-15(9-10)25-17(18,19)24-13;1-10-3-2-8-20-16(10)13(22)6-5-12(21)11-4-7-14-15(9-11)24-17(18,19)23-14;1-21-15-3-2-8-18-17(15)13(20)6-5-12(19)11-4-7-14-16(9-11)23-10-22-14;17-11-2-1-7-18-16(11)13(20)5-4-12(19)10-3-6-14-15(8-10)22-9-21-14;17-10-2-1-7-20-15(10)12(22)5-4-11(21)9-3-6-13-14(8-9)24-16(18,19)23-13/h3-7,10-11H,8-9,12H2,1-2H3;3-7,10-11H,2,8-9H2,1H3;3-5,8-10H,6-7,11-12H2,1-2H3;3-7,10-11H,2,8-9,12H2,1H3;1-3,6-8H,4-5H2;2-4,7-9H,5-6H2,1H3;2-4,7-9H,5-6H2,1H3;2-4,7-9H,5-6,10H2,1H3;1-3,6-8H,4-5,9H2;1-3,6-8H,4-5H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 3410.56 g/mol, XLogP of 35.32, 58 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-[(dimethylamino)methyl]-2-pyridinyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 158312003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).