ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate

C31H29N3O3 — CID 86600381

IUPACethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3[nH]c(-c4ccccc4)cc(=O)c3c1)n2C1CCCCC1
InChIInChI=1S/C31H29N3O3/c1-2-37-31(36)22-14-16-28-27(18-22)33-30(34(28)23-11-7-4-8-12-23)21-13-15-25-24(17-21)29(35)19-26(32-25)20-9-5-3-6-10-20/h3,5-6,9-10,13-19,23H,2,4,7-8,11-12H2,1H3,(H,32,35)
InChIKeyWVCHOGOMBQLGPE-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.89
Rot. Bonds5

About ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate

ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate (PubChem CID 86600381) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate
PubChem CID86600381
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Nameethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3[nH]c(-c4ccccc4)cc(=O)c3c1)n2C1CCCCC1
InChIInChI=1S/C31H29N3O3/c1-2-37-31(36)22-14-16-28-27(18-22)33-30(34(28)23-11-7-4-8-12-23)21-13-15-25-24(17-21)29(35)19-26(32-25)20-9-5-3-6-10-20/h3,5-6,9-10,13-19,23H,2,4,7-8,11-12H2,1H3,(H,32,35)
InChIKeyWVCHOGOMBQLGPE-UHFFFAOYSA-N
XLogP6.89
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate (CID 86600381) is ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc3[nH]c(-c4ccccc4)cc(=O)c3c1)n2C1CCCCC1.
What is the InChIKey of ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate?
The InChIKey is WVCHOGOMBQLGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-2-37-31(36)22-14-16-28-27(18-22)33-30(34(28)23-11-7-4-8-12-23)21-13-15-25-24(17-21)29(35)19-26(32-25)20-9-5-3-6-10-20/h3,5-6,9-10,13-19,23H,2,4,7-8,11-12H2,1H3,(H,32,35).
What are the key properties of ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate?
ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-2-(4-oxo-2-phenyl-1H-quinolin-6-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 86600381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).