2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C34H31ClN2O3 — CID 10143976

IUPAC2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1
InChIInChI=1S/C34H31ClN2O3/c1-22-7-9-23(10-8-22)30-17-14-27(35)19-26(30)21-40-29-15-11-24(12-16-29)33-36-31-20-25(34(38)39)13-18-32(31)37(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,38,39)
InChIKeyYFVKICOQRQSENA-UHFFFAOYSA-N
MW551.09 g/mol
LogP9.11
Rot. Bonds7

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

2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 10143976) has the molecular formula C34H31ClN2O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is 2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID10143976
Molecular FormulaC34H31ClN2O3
Molecular Weight551.09 g/mol
Exact Mass550.20
IUPAC Name2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1
InChIInChI=1S/C34H31ClN2O3/c1-22-7-9-23(10-8-22)30-17-14-27(35)19-26(30)21-40-29-15-11-24(12-16-29)33-36-31-20-25(34(38)39)13-18-32(31)37(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,38,39)
InChIKeyYFVKICOQRQSENA-UHFFFAOYSA-N
XLogP9.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Jtk-109
CID 11686018
Safiglipron
CID 166094939
4-{(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylethoxy}-3-Fluorobenzoic Acid
CID 126962415
4-{(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylethoxy}benzoic Acid
CID 126962416
3-(Cyclohexylmethyl)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 156012806
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 504693
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10122014
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 10143976) is 2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Cc1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is YFVKICOQRQSENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O3/c1-22-7-9-23(10-8-22)30-17-14-27(35)19-26(30)21-40-29-15-11-24(12-16-29)33-36-31-20-25(34(38)39)13-18-32(31)37(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,38,39).
What are the key properties of 2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 551.09 g/mol, XLogP of 9.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-2-(4-methylphenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10143976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).