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

C37H30ClN3O5 — CID 5276016

IUPAC2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)COc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H30ClN3O5/c38-26-11-6-22(7-12-26)29-14-13-28(46-21-35(42)43)20-30(29)32-16-8-23-18-24(9-15-31(23)39-32)36-40-33-19-25(37(44)45)10-17-34(33)41(36)27-4-2-1-3-5-27/h6-20,27H,1-5,21H2,(H,42,43)(H,44,45)
InChIKeyRTUGKMQUDIXATR-UHFFFAOYSA-N
MW632.12 g/mol
LogP8.91
Rot. Bonds8

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

2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276016) has the molecular formula C37H30ClN3O5 and a molecular weight of 632.12 g/mol. Its IUPAC name is 2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276016
Molecular FormulaC37H30ClN3O5
Molecular Weight632.12 g/mol
Exact Mass631.19
IUPAC Name2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)COc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H30ClN3O5/c38-26-11-6-22(7-12-26)29-14-13-28(46-21-35(42)43)20-30(29)32-16-8-23-18-24(9-15-31(23)39-32)36-40-33-19-25(37(44)45)10-17-34(33)41(36)27-4-2-1-3-5-27/h6-20,27H,1-5,21H2,(H,42,43)(H,44,45)
InChIKeyRTUGKMQUDIXATR-UHFFFAOYSA-N
XLogP8.91
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276016) is 2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)COc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is RTUGKMQUDIXATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30ClN3O5/c38-26-11-6-22(7-12-26)29-14-13-28(46-21-35(42)43)20-30(29)32-16-8-23-18-24(9-15-31(23)39-32)36-40-33-19-25(37(44)45)10-17-34(33)41(36)27-4-2-1-3-5-27/h6-20,27H,1-5,21H2,(H,42,43)(H,44,45).
What are the key properties of 2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 632.12 g/mol, XLogP of 8.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).