2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid

C22H16N6O3 — CID 10047287

IUPAC2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIInChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)
InChIKeyKLCPKPIDOPBIQW-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.92
Rot. Bonds5

About 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid

2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 10047287) has the molecular formula C22H16N6O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID10047287
Molecular FormulaC22H16N6O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIInChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)
InChIKeyKLCPKPIDOPBIQW-UHFFFAOYSA-N
XLogP2.92
TPSA129.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 3025727
CID 3025727
CID 9867026
CID 9867026
CID 14956759
CID 14956759
CID 15654703
CID 15654703
CID 15654741
CID 15654741
CID 15654742
CID 15654742
CID 15654743
CID 15654743
CID 15654747
CID 15654747
CID 15654754
CID 15654754
CID 15654758
CID 15654758
CID 15654759
CID 15654759
CID 15654760
CID 15654760

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid (CID 10047287) is 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12.
What is the InChIKey of 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is KLCPKPIDOPBIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27).
What are the key properties of 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid?
2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 412.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 10047287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).