2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid

C28H27N7O3 — CID 54483352

About 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid

2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid (PubChem CID 54483352) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid
• PubChem CID: 54483352
• Molecular Formula: C28H27N7O3
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid
• SMILES: CCCCc1cn(-c2c(C)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H27N7O3/c1-3-4-8-21-17-35(25-18(2)7-5-9-23(25)27(36)37)28(38)34(21)16-19-11-13-20(14-12-19)22-10-6-15-29-24(22)26-30-32-33-31-26/h5-7,9-15,17H,3-4,8,16H2,1-2H3,(H,36,37)(H,30,31,32,33)
• InChIKey: XQOOWVGTWGJBGI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid?

The IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid (CID 54483352) is 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid.

What is the SMILES notation for 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid?

The canonical SMILES for 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid is CCCCc1cn(-c2c(C)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid?

The InChIKey is XQOOWVGTWGJBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-3-4-8-21-17-35(25-18(2)7-5-9-23(25)27(36)37)28(38)34(21)16-19-11-13-20(14-12-19)22-10-6-15-29-24(22)26-30-32-33-31-26/h5-7,9-15,17H,3-4,8,16H2,1-2H3,(H,36,37)(H,30,31,32,33).

What are the key properties of 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid?

2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid has a molecular weight of 509.57 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 54483352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).