2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C₃₀H₂₉ClN₂O₄ — CID 19741617

About 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741617) has the molecular formula C₃₀H₂₉ClN₂O₄ and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19741617
• Molecular Formula: C₃₀H₂₉ClN₂O₄
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CC(C)CCc1c(Cl)n(C(=O)Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C30H29ClN2O4/c1-20(2)12-17-26-28(31)33(27(34)18-21-8-4-3-5-9-21)30(37)32(26)19-22-13-15-23(16-14-22)24-10-6-7-11-25(24)29(35)36/h3-11,13-16,20H,12,17-19H2,1-2H3,(H,35,36)
• InChIKey: VBYRYKXFUNJEDJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 81.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741617) is 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CC(C)CCc1c(Cl)n(C(=O)Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is VBYRYKXFUNJEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-20(2)12-17-26-28(31)33(27(34)18-21-8-4-3-5-9-21)30(37)32(26)19-22-13-15-23(16-14-22)24-10-6-7-11-25(24)29(35)36/h3-11,13-16,20H,12,17-19H2,1-2H3,(H,35,36).

What are the key properties of 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 517.03 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19741617 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.