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

C35H33N7O3 — CID 6483216

IUPAC4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1N
InChIInChI=1S/C35H33N7O3/c1-21-7-8-23(18-30(21)36)29-15-11-25(35(43)44)17-26(29)20-45-28-13-9-22(10-14-28)34-37-31-19-24(33-38-40-41-39-33)12-16-32(31)42(34)27-5-3-2-4-6-27/h7-19,27H,2-6,20,36H2,1H3,(H,43,44)(H,38,39,40,41)
InChIKeyVTOCGFGUKMLBFK-UHFFFAOYSA-N
MW599.70 g/mol
LogP7.22
Rot. Bonds8

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

4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 6483216) has the molecular formula C35H33N7O3 and a molecular weight of 599.70 g/mol. Its IUPAC name is 4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
PubChem CID6483216
Molecular FormulaC35H33N7O3
Molecular Weight599.70 g/mol
Exact Mass599.26
IUPAC Name4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1N
InChIInChI=1S/C35H33N7O3/c1-21-7-8-23(18-30(21)36)29-15-11-25(35(43)44)17-26(29)20-45-28-13-9-22(10-14-28)34-37-31-19-24(33-38-40-41-39-33)12-16-32(31)42(34)27-5-3-2-4-6-27/h7-19,27H,2-6,20,36H2,1H3,(H,43,44)(H,38,39,40,41)
InChIKeyVTOCGFGUKMLBFK-UHFFFAOYSA-N
XLogP7.22
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
1-Cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10229600
2-[4-(2-Biphenyl-2-yl-ethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10229601
1-Cyclohexyl-2-[2-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845266
2-[4-(Biphenyl-3-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956782
2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956784
1-Cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845435
11-[2-(4,5-Dimethyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9978920
2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid
CID 10096683
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10122014

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (CID 6483216) is 4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid is Cc1ccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1N.
What is the InChIKey of 4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
The InChIKey is VTOCGFGUKMLBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O3/c1-21-7-8-23(18-30(21)36)29-15-11-25(35(43)44)17-26(29)20-45-28-13-9-22(10-14-28)34-37-31-19-24(33-38-40-41-39-33)12-16-32(31)42(34)27-5-3-2-4-6-27/h7-19,27H,2-6,20,36H2,1H3,(H,43,44)(H,38,39,40,41).
What are the key properties of 4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 599.70 g/mol, XLogP of 7.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylphenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6483216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).