2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid

C27H24F2N2O3 — CID 19741430

About 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741430) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19741430
• Molecular Formula: C27H24F2N2O3
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18
• IUPAC Name: 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1c(C(F)F)n(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C27H24F2N2O3/c1-2-8-23-24(25(28)29)31(20-9-4-3-5-10-20)27(34)30(23)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)26(32)33/h3-7,9-16,25H,2,8,17H2,1H3,(H,32,33)
• InChIKey: XPQKZGKMIRTMNE-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741430) is 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1c(C(F)F)n(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is XPQKZGKMIRTMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-2-8-23-24(25(28)29)31(20-9-4-3-5-10-20)27(34)30(23)17-18-13-15-19(16-14-18)21-11-6-7-12-22(21)26(32)33/h3-7,9-16,25H,2,8,17H2,1H3,(H,32,33).

What are the key properties of 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 462.50 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).