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

C31H40N2O5 — CID 19741083

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

2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741083) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19741083
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1c(C(OC)OC)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C31H40N2O5/c1-4-5-15-27-28(30(37-2)38-3)33(21-22-11-7-6-8-12-22)31(36)32(27)20-23-16-18-24(19-17-23)25-13-9-10-14-26(25)29(34)35/h9-10,13-14,16-19,22,30H,4-8,11-12,15,20-21H2,1-3H3,(H,34,35)
• InChIKey: UEHWVGCZDBJPCJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 82.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741083) is 2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1c(C(OC)OC)n(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is UEHWVGCZDBJPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-4-5-15-27-28(30(37-2)38-3)33(21-22-11-7-6-8-12-22)31(36)32(27)20-23-16-18-24(19-17-23)25-13-9-10-14-26(25)29(34)35/h9-10,13-14,16-19,22,30H,4-8,11-12,15,20-21H2,1-3H3,(H,34,35).

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

2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 520.67 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-butyl-3-(cyclohexylmethyl)-4-(dimethoxymethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).