2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

C31H38N2O6 — CID 19741202

About 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741202) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19741202
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1c(C(OC)OC)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C31H38N2O6/c1-4-5-15-26-27(30(38-2)39-3)33(28(34)23-11-7-6-8-12-23)31(37)32(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)29(35)36/h9-10,13-14,16-19,23,30H,4-8,11-12,15,20H2,1-3H3,(H,35,36)
• InChIKey: QBVCHKGGMGSPOI-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 99.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.92
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 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741202) is 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1c(C(OC)OC)n(C(=O)C2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is QBVCHKGGMGSPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-4-5-15-26-27(30(38-2)39-3)33(28(34)23-11-7-6-8-12-23)31(37)32(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)29(35)36/h9-10,13-14,16-19,23,30H,4-8,11-12,15,20H2,1-3H3,(H,35,36).

What are the key properties of 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 534.65 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).