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

C36H33N7O4 — CID 6483206

IUPAC4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
SMILESCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H33N7O4/c1-22(44)37-28-7-5-6-24(19-28)31-16-12-26(36(45)46)18-27(31)21-47-30-14-10-23(11-15-30)35-38-32-20-25(34-39-41-42-40-34)13-17-33(32)43(35)29-8-3-2-4-9-29/h5-7,10-20,29H,2-4,8-9,21H2,1H3,(H,37,44)(H,45,46)(H,39,40,41,42)
InChIKeyNYLRVABCBHTREG-UHFFFAOYSA-N
MW627.71 g/mol
LogP7.29
Rot. Bonds9

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

4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (PubChem CID 6483206) has the molecular formula C36H33N7O4 and a molecular weight of 627.71 g/mol. Its IUPAC name is 4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
PubChem CID6483206
Molecular FormulaC36H33N7O4
Molecular Weight627.71 g/mol
Exact Mass627.26
IUPAC Name4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
SMILESCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H33N7O4/c1-22(44)37-28-7-5-6-24(19-28)31-16-12-26(36(45)46)18-27(31)21-47-30-14-10-23(11-15-30)35-38-32-20-25(34-39-41-42-40-34)13-17-33(32)43(35)29-8-3-2-4-9-29/h5-7,10-20,29H,2-4,8-9,21H2,1H3,(H,37,44)(H,45,46)(H,39,40,41,42)
InChIKeyNYLRVABCBHTREG-UHFFFAOYSA-N
XLogP7.29
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

11-[2-(5-Benzylcarbamoyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10369249
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
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
2-[4-[[2-(4-Chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-Chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845103
1-Cyclohexyl-2-[2-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845266
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845436
2-[4-[[2-(4-Chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845616
2-[4-[[2-(4-Chlorophenyl)-5-(isopropylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845617
2-[4-[[2-(4-Chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845618
2-[4-[[2-(4-Chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845619

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid (CID 6483206) is 4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid is CC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
The InChIKey is NYLRVABCBHTREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O4/c1-22(44)37-28-7-5-6-24(19-28)31-16-12-26(36(45)46)18-27(31)21-47-30-14-10-23(11-15-30)35-38-32-20-25(34-39-41-42-40-34)13-17-33(32)43(35)29-8-3-2-4-9-29/h5-7,10-20,29H,2-4,8-9,21H2,1H3,(H,37,44)(H,45,46)(H,39,40,41,42).
What are the key properties of 4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid?
4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid has a molecular weight of 627.71 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6483206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).