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

C171H165F4N7O47 — CID 158500634

IUPAC1-[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
SMILESCCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCC(O)O2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OCC(O)O2
InChIInChI=1S/2C21H23NO5.2C20H20O5.C18H14F3NO5.2C18H17NO6.C18H17NO5.C17H14FNO5/c1-22(2)12-15-5-3-4-6-16(15)18(24)9-8-17(23)14-7-10-19-20(11-14)26-13-21(25)27-19;1-22(2)12-15-5-3-4-6-16(15)18(24)9-8-17(23)14-7-10-19-20(11-14)27-21(25)13-26-19;1-2-13-5-3-4-6-15(13)17(22)9-8-16(21)14-7-10-18-19(11-14)24-12-20(23)25-18;1-2-13-5-3-4-6-15(13)17(22)9-8-16(21)14-7-10-18-19(11-14)25-20(23)12-24-18;19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)26-9-16(25)27-14;1-23-15-3-2-8-19-18(15)13(21)6-5-12(20)11-4-7-14-16(9-11)24-10-17(22)25-14;1-23-15-3-2-8-19-18(15)13(21)6-5-12(20)11-4-7-14-16(9-11)25-17(22)10-24-14;1-11-3-2-8-19-18(11)14(21)6-5-13(20)12-4-7-15-16(9-12)23-10-17(22)24-15;18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)23-9-16(22)24-14/h2*3-7,10-11,21,25H,8-9,12-13H2,1-2H3;2*3-7,10-11,20,23H,2,8-9,12H2,1H3;1-3,6-8,16,25H,4-5,9H2;2*2-4,7-9,17,22H,5-6,10H2,1H3;2-4,7-9,17,22H,5-6,10H2,1H3;1-3,6-8,16,22H,4-5,9H2
InChIKeyHJVQTGNAIGTSRS-UHFFFAOYSA-N
MW3146.19 g/mol
LogP23.30
Rot. Bonds53

About 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

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 (PubChem CID 158500634) has the molecular formula C171H165F4N7O47 and a molecular weight of 3146.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158500634
Molecular FormulaC171H165F4N7O47
Molecular Weight3146.19 g/mol
Exact Mass3144.07
IUPAC Name1-[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
SMILESCCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCC(O)O2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OCC(O)O2
InChIInChI=1S/2C21H23NO5.2C20H20O5.C18H14F3NO5.2C18H17NO6.C18H17NO5.C17H14FNO5/c1-22(2)12-15-5-3-4-6-16(15)18(24)9-8-17(23)14-7-10-19-20(11-14)26-13-21(25)27-19;1-22(2)12-15-5-3-4-6-16(15)18(24)9-8-17(23)14-7-10-19-20(11-14)27-21(25)13-26-19;1-2-13-5-3-4-6-15(13)17(22)9-8-16(21)14-7-10-18-19(11-14)24-12-20(23)25-18;1-2-13-5-3-4-6-15(13)17(22)9-8-16(21)14-7-10-18-19(11-14)25-20(23)12-24-18;19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)26-9-16(25)27-14;1-23-15-3-2-8-19-18(15)13(21)6-5-12(20)11-4-7-14-16(9-11)24-10-17(22)25-14;1-23-15-3-2-8-19-18(15)13(21)6-5-12(20)11-4-7-14-16(9-11)25-17(22)10-24-14;1-11-3-2-8-19-18(11)14(21)6-5-13(20)12-4-7-15-16(9-12)23-10-17(22)24-15;18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)23-9-16(22)24-14/h2*3-7,10-11,21,25H,8-9,12-13H2,1-2H3;2*3-7,10-11,20,23H,2,8-9,12H2,1H3;1-3,6-8,16,25H,4-5,9H2;2*2-4,7-9,17,22H,5-6,10H2,1H3;2-4,7-9,17,22H,5-6,10H2,1H3;1-3,6-8,16,22H,4-5,9H2
InChIKeyHJVQTGNAIGTSRS-UHFFFAOYSA-N
XLogP23.30
TPSA744.86 Ų
H-Bond Donors9
H-Bond Acceptors54
Rotatable Bonds53
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003146.19
LogP ≤ 523.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1054

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-(3-Hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)pyridin-2-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
CID 123136179
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[6-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)pyridin-2-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
CID 123365369
1-[2-[[[5-Fluoro-6-[4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 123558735
1-[2-[[[5-Fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]pyridin-2-yl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 123582143
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[2-[[[3-fluoro-2-[4-(3-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]pyridin-1-ium-1-yl]methyl-methylamino]methyl]phenyl]butane-1,4-dione
CID 123813320
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]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 144689575
1-[2-[(Dimethylamino)methyl]phenyl]-4-(3-nitroso-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-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 144689577
1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-phenylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 157098435
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-(3,4-dihydro-2H-chromen-6-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-phenylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-pyridin-4-ylbutane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 157321344
1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 157514372
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-methyl-2-pyridinyl)butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 157610962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.CCc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OC(O)CO2.COc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.Cc1cccnc1C(=O)CCC(=O)c1ccc2c(c1)OCC(O)O2.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2c(c1)OCC(O)O2.O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)OCC(O)O2.
What is the InChIKey of 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?
The InChIKey is HJVQTGNAIGTSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23NO5.2C20H20O5.C18H14F3NO5.2C18H17NO6.C18H17NO5.C17H14FNO5/c1-22(2)12-15-5-3-4-6-16(15)18(24)9-8-17(23)14-7-10-19-20(11-14)26-13-21(25)27-19;1-22(2)12-15-5-3-4-6-16(15)18(24)9-8-17(23)14-7-10-19-20(11-14)27-21(25)13-26-19;1-2-13-5-3-4-6-15(13)17(22)9-8-16(21)14-7-10-18-19(11-14)24-12-20(23)25-18;1-2-13-5-3-4-6-15(13)17(22)9-8-16(21)14-7-10-18-19(11-14)25-20(23)12-24-18;19-18(20,21)11-2-1-7-22-17(11)13(24)5-4-12(23)10-3-6-14-15(8-10)26-9-16(25)27-14;1-23-15-3-2-8-19-18(15)13(21)6-5-12(20)11-4-7-14-16(9-11)24-10-17(22)25-14;1-23-15-3-2-8-19-18(15)13(21)6-5-12(20)11-4-7-14-16(9-11)25-17(22)10-24-14;1-11-3-2-8-19-18(11)14(21)6-5-13(20)12-4-7-15-16(9-12)23-10-17(22)24-15;18-11-2-1-7-19-17(11)13(21)5-4-12(20)10-3-6-14-15(8-10)23-9-16(22)24-14/h2*3-7,10-11,21,25H,8-9,12-13H2,1-2H3;2*3-7,10-11,20,23H,2,8-9,12H2,1H3;1-3,6-8,16,25H,4-5,9H2;2*2-4,7-9,17,22H,5-6,10H2,1H3;2-4,7-9,17,22H,5-6,10H2,1H3;1-3,6-8,16,22H,4-5,9H2.
What are the key properties of 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?
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 has a molecular weight of 3146.19 g/mol, XLogP of 23.30, 53 rotatable bonds, 9 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158500634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).