2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C34H29ClN2O5 — CID 11847468

IUPAC2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1
InChIInChI=1S/C34H29ClN2O5/c35-26-13-16-29(21-6-8-23(9-7-21)33(38)39)25(18-26)20-42-28-14-10-22(11-15-28)32-36-30-19-24(34(40)41)12-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)(H,40,41)
InChIKeyKCQLAJFCUNNGOR-UHFFFAOYSA-N
MW581.07 g/mol
LogP8.50
Rot. Bonds8

About 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11847468) has the molecular formula C34H29ClN2O5 and a molecular weight of 581.07 g/mol. Its IUPAC name is 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11847468
Molecular FormulaC34H29ClN2O5
Molecular Weight581.07 g/mol
Exact Mass580.18
IUPAC Name2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1
InChIInChI=1S/C34H29ClN2O5/c35-26-13-16-29(21-6-8-23(9-7-21)33(38)39)25(18-26)20-42-28-14-10-22(11-15-28)32-36-30-19-24(34(40)41)12-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)(H,40,41)
InChIKeyKCQLAJFCUNNGOR-UHFFFAOYSA-N
XLogP8.50
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11847468) is 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is KCQLAJFCUNNGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O5/c35-26-13-16-29(21-6-8-23(9-7-21)33(38)39)25(18-26)20-42-28-14-10-22(11-15-28)32-36-30-19-24(34(40)41)12-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)(H,40,41).
What are the key properties of 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 581.07 g/mol, XLogP of 8.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-carboxyphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11847468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).