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

• ChemBase ID: 168902
• Molecular Formular: C19H19ClO4
• Molecular Mass: 346.80476
• Monoisotopic Mass: 346.09718677
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C19H19ClO4/c1-4-23-18(22)19(2,3)24-16-11-7-14(8-12-16)17(21)13-5-9-15(20)10-6-13/h5-12H,4H2,1-3H3
• InChIKey: WAROHEJQMZXNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42019-08-9
• PubChem SID: 162263034
• PubChem CID: 3038934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.861188
• LogD (pH = 7.4): 4.861188
• Log P: 4.861188
• Molar Refractivity: 92.711 cm^3
• Polarizability: 36.340233 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F248670

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)