3-[4-(4-chlorobenzoyl)phenoxy]butan-2-one

• ChemBase ID: 164094
• Molecular Formular: C17H15ClO3
• Molecular Mass: 302.7522
• Monoisotopic Mass: 302.07097202
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C(=O)C)C)Cl
• Canonical SMILES: CC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H15ClO3/c1-11(19)12(2)21-16-9-5-14(6-10-16)17(20)13-3-7-15(18)8-4-13/h3-10,12H,1-2H3
• InChIKey: UGIBXSPOZIFSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorobenzoyl)phenoxy]butan-2-one
• IUPAC Traditional name: 3-[4-(4-chlorobenzoyl)phenoxy]butan-2-one
• Synonyms: 3-[4-(4-Chlorobenzoyl)phenoxy]-2-butanone(Fenofibrate Impurity)

Database IDs

• CAS Number: 217636-47-0
• PubChem SID: 162258229
• PubChem CID: 60626773

CALCULATED PROPERTIES

• Acid pKa: 18.155891
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2553453
• LogD (pH = 7.4): 4.2553453
• Log P: 4.2553453
• Molar Refractivity: 82.0311 cm^3
• Polarizability: 31.957508 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C364540

An impurity of Fenofibrate (F248640).

REFERENCES

• Lacroix, P.M., et al.: J. Pharma. Biomed. Anal., 18, 383 (1998)