2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

C30H29FN2O4 — CID 19740494

About 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19740494) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19740494
• Molecular Formula: C30H29FN2O4
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CC(C)CCc1c(CF)n(C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C30H29FN2O4/c1-20(2)12-17-26-27(18-31)33(28(34)23-8-4-3-5-9-23)30(37)32(26)19-21-13-15-22(16-14-21)24-10-6-7-11-25(24)29(35)36/h3-11,13-16,20H,12,17-19H2,1-2H3,(H,35,36)
• InChIKey: NEKKNGZGPWENOK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 81.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 19740494) is 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CC(C)CCc1c(CF)n(C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is NEKKNGZGPWENOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-20(2)12-17-26-27(18-31)33(28(34)23-8-4-3-5-9-23)30(37)32(26)19-21-13-15-22(16-14-21)24-10-6-7-11-25(24)29(35)36/h3-11,13-16,20H,12,17-19H2,1-2H3,(H,35,36).

What are the key properties of 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 500.57 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19740494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).