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

C40H34N6O3 — CID 6483203

IUPAC3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2-c2ccccc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C40H34N6O3/c47-40(48)29-17-21-34(35-14-8-7-13-33(35)26-9-3-1-4-10-26)30(23-29)25-49-32-19-15-27(16-20-32)39-41-36-24-28(38-42-44-45-43-38)18-22-37(36)46(39)31-11-5-2-6-12-31/h1,3-4,7-10,13-24,31H,2,5-6,11-12,25H2,(H,47,48)(H,42,43,44,45)
InChIKeyGZQWIGRTFLGFQK-UHFFFAOYSA-N
MW646.75 g/mol
LogP9.00
Rot. Bonds9

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

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid (PubChem CID 6483203) has the molecular formula C40H34N6O3 and a molecular weight of 646.75 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid
PubChem CID6483203
Molecular FormulaC40H34N6O3
Molecular Weight646.75 g/mol
Exact Mass646.27
IUPAC Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2-c2ccccc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C40H34N6O3/c47-40(48)29-17-21-34(35-14-8-7-13-33(35)26-9-3-1-4-10-26)30(23-29)25-49-32-19-15-27(16-20-32)39-41-36-24-28(38-42-44-45-43-38)18-22-37(36)46(39)31-11-5-2-6-12-31/h1,3-4,7-10,13-24,31H,2,5-6,11-12,25H2,(H,47,48)(H,42,43,44,45)
InChIKeyGZQWIGRTFLGFQK-UHFFFAOYSA-N
XLogP9.00
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483197
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid
CID 6483200
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
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
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
2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
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-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 59080532
2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69473426
1-cyclohexyl-N-oxo-2-[4-[(3-phenyl-2-pyridinyl)methoxy]phenyl]benzimidazole-5-carboxamide
CID 142198186
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid?
The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid (CID 6483203) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid.
What is the SMILES notation for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid?
The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid is O=C(O)c1ccc(-c2ccccc2-c2ccccc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid?
The InChIKey is GZQWIGRTFLGFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6O3/c47-40(48)29-17-21-34(35-14-8-7-13-33(35)26-9-3-1-4-10-26)30(23-29)25-49-32-19-15-27(16-20-32)39-41-36-24-28(38-42-44-45-43-38)18-22-37(36)46(39)31-11-5-2-6-12-31/h1,3-4,7-10,13-24,31H,2,5-6,11-12,25H2,(H,47,48)(H,42,43,44,45).
What are the key properties of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid?
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid has a molecular weight of 646.75 g/mol, XLogP of 9.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid is sourced from PubChem (CID 6483203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).