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

C142H127Cl2N5O29S — CID 158970416

IUPAC1-(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
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1n[nH]c2ccccc12)c1ncccc1Cl.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)CCCO2
InChIInChI=1S/3C19H18O4.C18H16ClNO3.C18H16O4.C17H15NO4.C16H12ClN3O2.C16H14O4S/c2*1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;1-13-3-2-4-14(11-13)16(20)6-7-17(21)15-5-8-18-19(12-15)23-10-9-22-18;19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16;17-11-5-3-9-18-16(11)14(22)8-7-13(21)15-10-4-1-2-6-12(10)19-20-15;17-12(4-5-13(18)16-2-1-9-21-16)11-3-6-14-15(10-11)20-8-7-19-14/h2*2-6,9,12H,7-8,10-11H2,1H3;2-5,8,11-12H,6-7,9-10H2,1H3;1,4-5,8-9,11H,2-3,6-7,10H2;1-6,9,12H,7-8,10-11H2;1-4,7-8,11H,5-6,9-10H2;1-6,9H,7-8H2,(H,19,20);1-3,6,9-10H,4-5,7-8H2
InChIKeyJNSWXSWPIGGMTP-UHFFFAOYSA-N
MW2470.56 g/mol
LogP27.57
Rot. Bonds40

About 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

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 (PubChem CID 158970416) has the molecular formula C142H127Cl2N5O29S and a molecular weight of 2470.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158970416
Molecular FormulaC142H127Cl2N5O29S
Molecular Weight2470.56 g/mol
Exact Mass2467.77
IUPAC Name1-(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
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1n[nH]c2ccccc12)c1ncccc1Cl.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)CCCO2
InChIInChI=1S/3C19H18O4.C18H16ClNO3.C18H16O4.C17H15NO4.C16H12ClN3O2.C16H14O4S/c2*1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;1-13-3-2-4-14(11-13)16(20)6-7-17(21)15-5-8-18-19(12-15)23-10-9-22-18;19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16;17-11-5-3-9-18-16(11)14(22)8-7-13(21)15-10-4-1-2-6-12(10)19-20-15;17-12(4-5-13(18)16-2-1-9-21-16)11-3-6-14-15(10-11)20-8-7-19-14/h2*2-6,9,12H,7-8,10-11H2,1H3;2-5,8,11-12H,6-7,9-10H2,1H3;1,4-5,8-9,11H,2-3,6-7,10H2;1-6,9,12H,7-8,10-11H2;1-4,7-8,11H,5-6,9-10H2;1-6,9H,7-8H2,(H,19,20);1-3,6,9-10H,4-5,7-8H2
InChIKeyJNSWXSWPIGGMTP-UHFFFAOYSA-N
XLogP27.57
TPSA460.46 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002470.56
LogP ≤ 527.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Analyze 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 with MolForge

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Related Compounds

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
N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]thiophene-2-carboxamide;N-[1-(4-hydroxyphenyl)-4-isoquinolin-5-yl-3-oxobutan-2-yl]thiophene-2-carboxamide;N-[1-(4-hydroxyphenyl)-4-(2-methoxyphenyl)-3-oxobutan-2-yl]thiophene-2-carboxamide;N-[4-(1H-indazol-4-yl)-3-oxo-1-phenylbutan-2-yl]benzamide;N-[4-(2-methoxy-3-pyridinyl)-3-oxo-1-phenylbutan-2-yl]benzamide;N-(3-oxo-1-phenyl-4-phthalazin-5-ylbutan-2-yl)benzamide
CID 159125999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1.O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)OCCO2.O=C(CCC(=O)c1n[nH]c2ccccc12)c1ncccc1Cl.O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)CCCO2.
What is the InChIKey of 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?
The InChIKey is JNSWXSWPIGGMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H18O4.C18H16ClNO3.C18H16O4.C17H15NO4.C16H12ClN3O2.C16H14O4S/c2*1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;1-13-3-2-4-14(11-13)16(20)6-7-17(21)15-5-8-18-19(12-15)23-10-9-22-18;19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16;17-11-5-3-9-18-16(11)14(22)8-7-13(21)15-10-4-1-2-6-12(10)19-20-15;17-12(4-5-13(18)16-2-1-9-21-16)11-3-6-14-15(10-11)20-8-7-19-14/h2*2-6,9,12H,7-8,10-11H2,1H3;2-5,8,11-12H,6-7,9-10H2,1H3;1,4-5,8-9,11H,2-3,6-7,10H2;1-6,9,12H,7-8,10-11H2;1-4,7-8,11H,5-6,9-10H2;1-6,9H,7-8H2,(H,19,20);1-3,6,9-10H,4-5,7-8H2.
What are the key properties of 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?
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 has a molecular weight of 2470.56 g/mol, XLogP of 27.57, 40 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158970416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).