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

C24H26F2N2O3 — CID 19741487

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

2-[4-[[4-(difluoromethyl)-2-oxo-3-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19741487) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[4-[[4-(difluoromethyl)-2-oxo-3-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(difluoromethyl)-2-oxo-3-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19741487
• Molecular Formula: C24H26F2N2O3
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.19
• IUPAC Name: 2-[4-[[4-(difluoromethyl)-2-oxo-3-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1c(C(F)F)n(C(C)C)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C24H26F2N2O3/c1-4-7-20-21(22(25)26)28(15(2)3)24(31)27(20)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23(29)30/h5-6,8-13,15,22H,4,7,14H2,1-3H3,(H,29,30)
• InChIKey: ZSPNHDXCXCQXRA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	5.53
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-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[4-(difluoromethyl)-2-oxo-3-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19741487) is 2-[4-[[4-(difluoromethyl)-2-oxo-3-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid.

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

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

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

The InChIKey is ZSPNHDXCXCQXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-4-7-20-21(22(25)26)28(15(2)3)24(31)27(20)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23(29)30/h5-6,8-13,15,22H,4,7,14H2,1-3H3,(H,29,30).

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

2-[4-[[4-(difluoromethyl)-2-oxo-3-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 428.48 g/mol, XLogP of 5.53, 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-propan-2-yl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19741487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).