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

C35H29ClN4O2 — CID 5276154

IUPAC2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C35H29ClN4O2/c36-25-11-6-21(7-12-25)28-14-13-26(37)20-29(28)31-16-8-22-18-23(9-15-30(22)38-31)34-39-32-19-24(35(41)42)10-17-33(32)40(34)27-4-2-1-3-5-27/h6-20,27H,1-5,37H2,(H,41,42)
InChIKeyYXMQXPIQDBXJLV-UHFFFAOYSA-N
MW573.10 g/mol
LogP9.02
Rot. Bonds5

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

2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276154) has the molecular formula C35H29ClN4O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276154
Molecular FormulaC35H29ClN4O2
Molecular Weight573.10 g/mol
Exact Mass572.20
IUPAC Name2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C35H29ClN4O2/c36-25-11-6-21(7-12-25)28-14-13-26(37)20-29(28)31-16-8-22-18-23(9-15-30(22)38-31)34-39-32-19-24(35(41)42)10-17-33(32)40(34)27-4-2-1-3-5-27/h6-20,27H,1-5,37H2,(H,41,42)
InChIKeyYXMQXPIQDBXJLV-UHFFFAOYSA-N
XLogP9.02
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276154) is 2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Nc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is YXMQXPIQDBXJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClN4O2/c36-25-11-6-21(7-12-25)28-14-13-26(37)20-29(28)31-16-8-22-18-23(9-15-30(22)38-31)34-39-32-19-24(35(41)42)10-17-33(32)40(34)27-4-2-1-3-5-27/h6-20,27H,1-5,37H2,(H,41,42).
What are the key properties of 2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 573.10 g/mol, XLogP of 9.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-amino-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).