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

C37H31N3O5 — CID 5276041

IUPAC2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H31N3O5/c1-45-28-14-15-29(22-7-9-23(10-8-22)36(41)42)30(21-28)32-17-11-24-19-25(12-16-31(24)38-32)35-39-33-20-26(37(43)44)13-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)(H,43,44)
InChIKeyHSMUPVZRSDFSTA-UHFFFAOYSA-N
MW597.67 g/mol
LogP8.50
Rot. Bonds7

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

2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276041) has the molecular formula C37H31N3O5 and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276041
Molecular FormulaC37H31N3O5
Molecular Weight597.67 g/mol
Exact Mass597.23
IUPAC Name2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H31N3O5/c1-45-28-14-15-29(22-7-9-23(10-8-22)36(41)42)30(21-28)32-17-11-24-19-25(12-16-31(24)38-32)35-39-33-20-26(37(43)44)13-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)(H,43,44)
InChIKeyHSMUPVZRSDFSTA-UHFFFAOYSA-N
XLogP8.50
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276041) is 2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(C(=O)O)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is HSMUPVZRSDFSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3O5/c1-45-28-14-15-29(22-7-9-23(10-8-22)36(41)42)30(21-28)32-17-11-24-19-25(12-16-31(24)38-32)35-39-33-20-26(37(43)44)13-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)(H,43,44).
What are the key properties of 2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 597.67 g/mol, XLogP of 8.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-carboxyphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).