1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione

C117H89Cl7F2N10O20S2 — CID 159425527

IUPAC1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1Cl)c1ccc2[nH]ccc2c1.O=C(CCC(=O)c1ncccc1Cl)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2sccc2c1
InChIInChI=1S/C18H16ClNO3.C17H13ClN2O2.C17H14ClNO3S.C17H12ClNO2S.C16H10ClF2NO4.C16H12ClN3O2.C16H12ClNO4/c19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17;18-13-2-1-8-20-17(13)16(22)6-5-15(21)12-3-4-14-11(10-12)7-9-19-14;18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15;18-13-2-1-8-19-17(13)15(21)5-4-14(20)11-3-6-16-12(10-11)7-9-22-16;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;17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13;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/h1,4-5,8-9,11H,2-3,6-7,10H2;1-4,7-10,19H,5-6H2;1-3,6-7,10H,4-5,8-9H2;1-3,6-10H,4-5H2;1-3,6-8H,4-5H2;1-4,7-9H,5-6H2,(H,19,20);1-3,6-8H,4-5,9H2
InChIKeyLQHLGYWFLBAIPQ-UHFFFAOYSA-N
MW2305.35 g/mol
LogP27.50
Rot. Bonds35

About 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione

1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione (PubChem CID 159425527) has the molecular formula C117H89Cl7F2N10O20S2 and a molecular weight of 2305.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione
PubChem CID159425527
Molecular FormulaC117H89Cl7F2N10O20S2
Molecular Weight2305.35 g/mol
Exact Mass2300.35
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1Cl)c1ccc2[nH]ccc2c1.O=C(CCC(=O)c1ncccc1Cl)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2sccc2c1
InChIInChI=1S/C18H16ClNO3.C17H13ClN2O2.C17H14ClNO3S.C17H12ClNO2S.C16H10ClF2NO4.C16H12ClN3O2.C16H12ClNO4/c19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17;18-13-2-1-8-20-17(13)16(22)6-5-15(21)12-3-4-14-11(10-12)7-9-19-14;18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15;18-13-2-1-8-19-17(13)15(21)5-4-14(20)11-3-6-16-12(10-11)7-9-22-16;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;17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13;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/h1,4-5,8-9,11H,2-3,6-7,10H2;1-4,7-10,19H,5-6H2;1-3,6-7,10H,4-5,8-9H2;1-3,6-10H,4-5H2;1-3,6-8H,4-5H2;1-4,7-9H,5-6H2,(H,19,20);1-3,6-8H,4-5,9H2
InChIKeyLQHLGYWFLBAIPQ-UHFFFAOYSA-N
XLogP27.50
TPSA429.06 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002305.35
LogP ≤ 527.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Analyze 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-3-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-3-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione
CID 162231382
1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-3-yl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 158970416

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-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)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-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione (CID 159425527) is 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)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-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)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-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione is O=C(CCC(=O)c1ncccc1Cl)c1ccc2[nH]ccc2c1.O=C(CCC(=O)c1ncccc1Cl)c1ccc2[nH]ncc2c1.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)CCCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(F)(F)O2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ncccc1Cl)c1ccc2sccc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione?
The InChIKey is LQHLGYWFLBAIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3.C17H13ClN2O2.C17H14ClNO3S.C17H12ClNO2S.C16H10ClF2NO4.C16H12ClN3O2.C16H12ClNO4/c19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17;18-13-2-1-8-20-17(13)16(22)6-5-15(21)12-3-4-14-11(10-12)7-9-19-14;18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15;18-13-2-1-8-19-17(13)15(21)5-4-14(20)11-3-6-16-12(10-11)7-9-22-16;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;17-12-2-1-7-18-16(12)15(22)6-5-14(21)10-3-4-13-11(8-10)9-19-20-13;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/h1,4-5,8-9,11H,2-3,6-7,10H2;1-4,7-10,19H,5-6H2;1-3,6-7,10H,4-5,8-9H2;1-3,6-10H,4-5H2;1-3,6-8H,4-5H2;1-4,7-9H,5-6H2,(H,19,20);1-3,6-8H,4-5,9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione?
1-(1,3-benzodioxol-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione has a molecular weight of 2305.35 g/mol, XLogP of 27.50, 35 rotatable bonds, 2 hydrogen bond donors, and 30 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-benzothiophen-5-yl)-4-(3-chloro-2-pyridinyl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(3-chloro-2-pyridinyl)-4-(1H-indol-5-yl)butane-1,4-dione is sourced from PubChem (CID 159425527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).