methyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

• ChemBase ID: 168903
• Molecular Formular: C18H17ClO4
• Molecular Mass: 332.77818
• Monoisotopic Mass: 332.0815367
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)OC)Cl
• Canonical SMILES: COC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C18H17ClO4/c1-18(2,17(21)22-3)23-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12/h4-11H,1-3H3
• InChIKey: YNSXVMKCLCCCBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
• IUPAC Traditional name: methyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
• Synonyms: 2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid Methyl Ester; Fenofibric Acid Methyl Ester

Database IDs

• CAS Number: 42019-07-8
• PubChem SID: 162263035
• PubChem CID: 3038933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5043797
• LogD (pH = 7.4): 4.5043797
• Log P: 4.5043797
• Molar Refractivity: 87.9624 cm^3
• Polarizability: 34.502666 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F248675

An ester of Fenofibric Acid (F248650) as antilipidemic drug.

REFERENCES

• Vargas, F., et al.: J. Pharm. Sci., 82, 590 (1993)
• Dawson, B., et al.: J. Pharm. Biomed. Anal., 13, 39 (1993)