4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid

C34H29ClN6O3 — CID 6483197

IUPAC4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H29ClN6O3/c35-26-12-6-21(7-13-26)29-16-10-24(34(42)43)18-25(29)20-44-28-14-8-22(9-15-28)33-36-30-19-23(32-37-39-40-38-32)11-17-31(30)41(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,42,43)(H,37,38,39,40)
InChIKeyRGPLAKAGVHICRW-UHFFFAOYSA-N
MW605.10 g/mol
LogP7.99
Rot. Bonds8

About 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid

4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 6483197) has the molecular formula C34H29ClN6O3 and a molecular weight of 605.10 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
PubChem CID6483197
Molecular FormulaC34H29ClN6O3
Molecular Weight605.10 g/mol
Exact Mass604.20
IUPAC Name4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H29ClN6O3/c35-26-12-6-21(7-13-26)29-16-10-24(34(42)43)18-25(29)20-44-28-14-8-22(9-15-28)33-36-30-19-23(32-37-39-40-38-32)11-17-31(30)41(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,42,43)(H,37,38,39,40)
InChIKeyRGPLAKAGVHICRW-UHFFFAOYSA-N
XLogP7.99
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.10
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-(3-hydroxypropyl)benzamide
CID 6483251
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid
CID 6483233
2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 6483230
2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69473426
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
CID 6483305
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-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
CID 69471953
2-[4-[[2-(4-chlorophenyl)-5-(cyclopropylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69469931

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (CID 6483197) is 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
The InChIKey is RGPLAKAGVHICRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN6O3/c35-26-12-6-21(7-13-26)29-16-10-24(34(42)43)18-25(29)20-44-28-14-8-22(9-15-28)33-36-30-19-23(32-37-39-40-38-32)11-17-31(30)41(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,42,43)(H,37,38,39,40).
What are the key properties of 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 605.10 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6483197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).