3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid

C23H18N6O3 — CID 67647218

IUPAC3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCOc1cc(-n2c(C)nc3cccc(C(=O)O)c32)ccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C23H18N6O3/c1-13-24-19-9-5-8-18(23(30)31)21(19)29(13)14-10-11-16(20(12-14)32-2)15-6-3-4-7-17(15)22-25-27-28-26-22/h3-12H,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyCAMATNKDACSRPV-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.89
Rot. Bonds5

About 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid

3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 67647218) has the molecular formula C23H18N6O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid
PubChem CID67647218
Molecular FormulaC23H18N6O3
Molecular Weight426.44 g/mol
Exact Mass426.14
IUPAC Name3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCOc1cc(-n2c(C)nc3cccc(C(=O)O)c32)ccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C23H18N6O3/c1-13-24-19-9-5-8-18(23(30)31)21(19)29(13)14-10-11-16(20(12-14)32-2)15-6-3-4-7-17(15)22-25-27-28-26-22/h3-12H,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyCAMATNKDACSRPV-UHFFFAOYSA-N
XLogP3.89
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579147
2-methyl-3-[3-propylsulfanyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylic acid
CID 67580412
acetyloxymethyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579692
3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 139726018
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
7-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
CID 67580312
3-(3,4-dimethoxyphenyl)-2,5-dimethylimidazole-4-carboxylic acid
CID 95478982
3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107576710
2-methyl-3-(2-methylphenyl)benzimidazole-4-carboxylic acid
CID 115932661
2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 54416253
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2,3-dimethoxybenzamide
CID 16830447

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid (CID 67647218) is 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid is COc1cc(-n2c(C)nc3cccc(C(=O)O)c32)ccc1-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is CAMATNKDACSRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3/c1-13-24-19-9-5-8-18(23(30)31)21(19)29(13)14-10-11-16(20(12-14)32-2)15-6-3-4-7-17(15)22-25-27-28-26-22/h3-12H,1-2H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid?
3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 426.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 67647218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).