5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid

C32H34N2O6 — CID 67910453

About 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid

5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid (PubChem CID 67910453) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid
• PubChem CID: 67910453
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid
• SMILES: CCCCc1c(C(OC)OC)n(C(=O)Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
• InChI: InChI=1S/C32H34N2O6/c1-4-5-16-27-29(31(39-2)40-3)34(28(35)20-22-12-8-6-9-13-22)32(38)33(27)21-23-17-18-25(26(19-23)30(36)37)24-14-10-7-11-15-24/h6-15,17-19,31H,4-5,16,20-21H2,1-3H3,(H,36,37)
• InChIKey: ISGKBSBJPCDDCF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 99.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid?

The IUPAC name of 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid (CID 67910453) is 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid.

What is the SMILES notation for 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid?

The canonical SMILES for 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid is CCCCc1c(C(OC)OC)n(C(=O)Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.

What is the InChIKey of 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid?

The InChIKey is ISGKBSBJPCDDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-4-5-16-27-29(31(39-2)40-3)34(28(35)20-22-12-8-6-9-13-22)32(38)33(27)21-23-17-18-25(26(19-23)30(36)37)24-14-10-7-11-15-24/h6-15,17-19,31H,4-5,16,20-21H2,1-3H3,(H,36,37).

What are the key properties of 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid?

5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid has a molecular weight of 542.63 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid is sourced from PubChem (CID 67910453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).