2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide

C35H34ClN3O4 — CID 142962536

IUPAC2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
SMILESCc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.NC=O
InChIInChI=1S/C34H31ClN2O3.CH3NO/c1-22-7-17-30(23-8-13-27(35)14-9-23)26(19-22)21-40-29-15-10-24(11-16-29)33-36-31-20-25(34(38)39)12-18-32(31)37(33)28-5-3-2-4-6-28;2-1-3/h7-20,28H,2-6,21H2,1H3,(H,38,39);1H,(H2,2,3)
InChIKeyUQXVUCXYGAZQDF-UHFFFAOYSA-N
MW596.13 g/mol
LogP8.22
Rot. Bonds7

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

2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide (PubChem CID 142962536) has the molecular formula C35H34ClN3O4 and a molecular weight of 596.13 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
PubChem CID142962536
Molecular FormulaC35H34ClN3O4
Molecular Weight596.13 g/mol
Exact Mass595.22
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
SMILESCc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.NC=O
InChIInChI=1S/C34H31ClN2O3.CH3NO/c1-22-7-17-30(23-8-13-27(35)14-9-23)26(19-22)21-40-29-15-10-24(11-16-29)33-36-31-20-25(34(38)39)12-18-32(31)37(33)28-5-3-2-4-6-28;2-1-3/h7-20,28H,2-6,21H2,1H3,(H,38,39);1H,(H2,2,3)
InChIKeyUQXVUCXYGAZQDF-UHFFFAOYSA-N
XLogP8.22
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.13
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69473426
4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483197
2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
CID 69471953
methyl 2-[4-[[2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
CID 10122322
2-[4-[[2-(4-chlorophenyl)-5-(cyclopropylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69469931
2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69471361
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
CID 91307758
2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 163640152
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid
CID 6483203
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid
CID 6483200

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide (CID 142962536) is 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide is Cc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.NC=O.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide?
The InChIKey is UQXVUCXYGAZQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O3.CH3NO/c1-22-7-17-30(23-8-13-27(35)14-9-23)26(19-22)21-40-29-15-10-24(11-16-29)33-36-31-20-25(34(38)39)12-18-32(31)37(33)28-5-3-2-4-6-28;2-1-3/h7-20,28H,2-6,21H2,1H3,(H,38,39);1H,(H2,2,3).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide?
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide has a molecular weight of 596.13 g/mol, XLogP of 8.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide is sourced from PubChem (CID 142962536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).