2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C36H30ClN3O3 — CID 5275982

IUPAC2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H30ClN3O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)
InChIKeyYPCADOMCZAEAFU-UHFFFAOYSA-N
MW588.11 g/mol
LogP9.45
Rot. Bonds6

About 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5275982) has the molecular formula C36H30ClN3O3 and a molecular weight of 588.11 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5275982
Molecular FormulaC36H30ClN3O3
Molecular Weight588.11 g/mol
Exact Mass587.20
IUPAC Name2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H30ClN3O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)
InChIKeyYPCADOMCZAEAFU-UHFFFAOYSA-N
XLogP9.45
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.11
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5275982) is 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is YPCADOMCZAEAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClN3O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42).
What are the key properties of 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 588.11 g/mol, XLogP of 9.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5275982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).