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

C28H36N2O5 — CID 19741017

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

2-[4-[[5-butyl-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741017) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[4-[[5-butyl-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-butyl-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19741017
• Molecular Formula: C28H36N2O5
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.26
• IUPAC Name: 2-[4-[[5-butyl-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1c(C(OC)OC)n(CC(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C28H36N2O5/c1-6-7-12-24-25(27(34-4)35-5)30(17-19(2)3)28(33)29(24)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)26(31)32/h8-11,13-16,19,27H,6-7,12,17-18H2,1-5H3,(H,31,32)
• InChIKey: KJNSVAFEOUDBRN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 82.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.35
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-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-butyl-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741017) is 2-[4-[[5-butyl-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

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

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

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

The InChIKey is KJNSVAFEOUDBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-6-7-12-24-25(27(34-4)35-5)30(17-19(2)3)28(33)29(24)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)26(31)32/h8-11,13-16,19,27H,6-7,12,17-18H2,1-5H3,(H,31,32).

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

2-[4-[[5-butyl-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 480.61 g/mol, XLogP of 5.35, 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-4-(dimethoxymethyl)-3-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).