2-[4-(4-chlorobenzoyl)phenoxy]-2-(2H3)methyl(2H3)propanoic acid

• ChemBase ID: 168899
• Molecular Formular: C17H15ClO4
• Molecular Mass: 318.7516
• Monoisotopic Mass: 318.06588664
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
• InChIKey: MQOBSOSZFYZQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorobenzoyl)phenoxy]-2-(^2H₃)methyl(^2H₃)propanoic acid
• IUPAC Traditional name: 2-[4-(4-chlorobenzoyl)phenoxy]-2-(^2H₃)methyl(^2H₃)propanoic acid
• Synonyms: 2-[4-(4-Chlorobenzoyl)phenoxy]-2-methyl-propanoic-d6 Acid; FNF Acid-d6; NSC 281318-d6; Procetofenic Acid-d6; Fenofibric-d6 Acid

Database IDs

• PubChem SID: 162263031
• PubChem CID: 45039250

CALCULATED PROPERTIES

• Acid pKa: 3.103493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9910928
• LogD (pH = 7.4): 0.89754784
• Log P: 4.3584857
• Molar Refractivity: 83.1933 cm^3
• Polarizability: 32.418205 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 169-171°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F248652

Labelled Fenofibric Acid (F248652). Fenofibric acid is the active metabolite of Fenofibrate (F248640).

REFERENCES

• Barter, P.J.: Arterioscler. Thromb. Vasc. Biol., 25, 1095 (2005)