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

C38H34ClN3O4 — CID 5276094

IUPAC2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOCCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C38H34ClN3O4/c1-45-19-20-46-30-14-15-31(24-7-12-28(39)13-8-24)32(23-30)34-17-9-25-21-26(10-16-33(25)40-34)37-41-35-22-27(38(43)44)11-18-36(35)42(37)29-5-3-2-4-6-29/h7-18,21-23,29H,2-6,19-20H2,1H3,(H,43,44)
InChIKeyZBEARXWXYRRERC-UHFFFAOYSA-N
MW632.16 g/mol
LogP9.47
Rot. Bonds9

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

2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276094) has the molecular formula C38H34ClN3O4 and a molecular weight of 632.16 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276094
Molecular FormulaC38H34ClN3O4
Molecular Weight632.16 g/mol
Exact Mass631.22
IUPAC Name2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOCCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C38H34ClN3O4/c1-45-19-20-46-30-14-15-31(24-7-12-28(39)13-8-24)32(23-30)34-17-9-25-21-26(10-16-33(25)40-34)37-41-35-22-27(38(43)44)11-18-36(35)42(37)29-5-3-2-4-6-29/h7-18,21-23,29H,2-6,19-20H2,1H3,(H,43,44)
InChIKeyZBEARXWXYRRERC-UHFFFAOYSA-N
XLogP9.47
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276094) is 2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is COCCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is ZBEARXWXYRRERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClN3O4/c1-45-19-20-46-30-14-15-31(24-7-12-28(39)13-8-24)32(23-30)34-17-9-25-21-26(10-16-33(25)40-34)37-41-35-22-27(38(43)44)11-18-36(35)42(37)29-5-3-2-4-6-29/h7-18,21-23,29H,2-6,19-20H2,1H3,(H,43,44).
What are the key properties of 2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 632.16 g/mol, XLogP of 9.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)-5-(2-methoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).