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

C25H28F2N2O3 — CID 19739987

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

2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19739987) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19739987
• Molecular Formula: C25H28F2N2O3
• Molecular Weight: 442.51 g/mol
• Exact Mass: 442.21
• IUPAC Name: 2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1c(C(F)F)n(CC(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C25H28F2N2O3/c1-4-7-21-22(23(26)27)29(14-16(2)3)25(32)28(21)15-17-10-12-18(13-11-17)19-8-5-6-9-20(19)24(30)31/h5-6,8-13,16,23H,4,7,14-15H2,1-3H3,(H,30,31)
• InChIKey: IMSDCEVJGUOYPB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.51
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19739987) is 2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid.

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

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

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

The InChIKey is IMSDCEVJGUOYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-4-7-21-22(23(26)27)29(14-16(2)3)25(32)28(21)15-17-10-12-18(13-11-17)19-8-5-6-9-20(19)24(30)31/h5-6,8-13,16,23H,4,7,14-15H2,1-3H3,(H,30,31).

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

2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 442.51 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19739987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).