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

C35H32N6O3S — CID 6483200

IUPAC3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid
SMILESCSc1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1
InChIInChI=1S/C35H32N6O3S/c1-45-29-15-9-22(10-16-29)30-17-11-25(35(42)43)19-26(30)21-44-28-13-7-23(8-14-28)34-36-31-20-24(33-37-39-40-38-33)12-18-32(31)41(34)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,42,43)(H,37,38,39,40)
InChIKeyWRXIOAGXGOPOKD-UHFFFAOYSA-N
MW616.75 g/mol
LogP8.05
Rot. Bonds9

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

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid (PubChem CID 6483200) has the molecular formula C35H32N6O3S and a molecular weight of 616.75 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid
PubChem CID6483200
Molecular FormulaC35H32N6O3S
Molecular Weight616.75 g/mol
Exact Mass616.23
IUPAC Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid
SMILESCSc1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1
InChIInChI=1S/C35H32N6O3S/c1-45-29-15-9-22(10-16-29)30-17-11-25(35(42)43)19-26(30)21-44-28-13-7-23(8-14-28)34-36-31-20-24(33-37-39-40-38-33)12-18-32(31)41(34)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,42,43)(H,37,38,39,40)
InChIKeyWRXIOAGXGOPOKD-UHFFFAOYSA-N
XLogP8.05
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluoro-phenoxy]methyl]benzoic acid
CID 16074326
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-fluorophenyl)benzoic acid
CID 6483198
4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483204
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 6483205
4-(4-cyanophenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N-methyl-benzamide
CID 6483222
[3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)phenyl]-morpholino-methanone
CID 6483238
1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11250789
4-[4-chloro-2-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]phenyl]benzoic acid
CID 21058185
1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfanylphenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 21943014
4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]-3-fluorophenoxy]methyl]-N,N-dimethylbenzamide
CID 21943277
1-Cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 142198244
1-cyclohexyl-2-[2-fluoro-4-[[2-(4-methylphenyl)-5-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 142198395

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid?
The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid (CID 6483200) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid.
What is the SMILES notation for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid?
The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid is CSc1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid?
The InChIKey is WRXIOAGXGOPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O3S/c1-45-29-15-9-22(10-16-29)30-17-11-25(35(42)43)19-26(30)21-44-28-13-7-23(8-14-28)34-36-31-20-24(33-37-39-40-38-33)12-18-32(31)41(34)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,42,43)(H,37,38,39,40).
What are the key properties of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid?
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-methylsulfanylphenyl)benzoic acid has a molecular weight of 616.75 g/mol, XLogP of 8.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-methylsulfanylphenyl)benzoic acid is sourced from PubChem (CID 6483200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).