(4-chlorophenyl)[4-(propan-2-yloxy)phenyl]methanone

• ChemBase ID: 164495
• Molecular Formular: C16H15ClO2
• Molecular Mass: 274.7421
• Monoisotopic Mass: 274.0760574
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C)C)Cl
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H15ClO2/c1-11(2)19-15-9-5-13(6-10-15)16(18)12-3-7-14(17)8-4-12/h3-11H,1-2H3
• InChIKey: HSLTXCVJWGIWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)[4-(propan-2-yloxy)phenyl]methanone
• IUPAC Traditional name: (4-chlorophenyl)(4-isopropoxyphenyl)methanone
• Synonyms: (4-Chlorophenyl)[4-(1-methylethoxy)phenyl]methanone; 3-[4-(4-Chlorobenzoyl)phenoxy]-2-propane; Fenofibrate Impurity F; (4-Chlorophenyl)[4-(1-methylethoxy)phenyl]methanone(Fenofibrate Impurity)

Database IDs

• CAS Number: 154356-96-4
• PubChem SID: 162258630
• PubChem CID: 11033076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.652355
• LogD (pH = 7.4): 4.652355
• Log P: 4.652355
• Molar Refractivity: 77.0689 cm^3
• Polarizability: 30.040218 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C375150

A photoproduct of the antihyperlipoproteinemic drug Fenofibrate (F248640).

REFERENCES

• Miranda, M.A. et al.: Phytochem. Photobiol., 59, 171 (1994)
• Liu, A. et al.: Drug Metab. Disp., 37, 1157 (1994)