2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C28H25ClN6O2 — CID 14971639

About 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 14971639) has the molecular formula C28H25ClN6O2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 14971639
• Molecular Formula: C28H25ClN6O2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.17
• IUPAC Name: 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCCc1nc(-c2ccccc2Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H25ClN6O2/c1-2-3-12-24-30-25(22-10-6-7-11-23(22)29)26(28(36)37)35(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-31-33-34-32-27/h4-11,13-16H,2-3,12,17H2,1H3,(H,36,37)(H,31,32,33,34)
• InChIKey: QPMQVADGYRHDLZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 14971639) is 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(-c2ccccc2Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is QPMQVADGYRHDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2/c1-2-3-12-24-30-25(22-10-6-7-11-23(22)29)26(28(36)37)35(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-31-33-34-32-27/h4-11,13-16H,2-3,12,17H2,1H3,(H,36,37)(H,31,32,33,34).

What are the key properties of 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 513.00 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 14971639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).