2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

• ChemBase ID: 168904
• Molecular Formular: C24H27ClO6
• Molecular Mass: 446.92058
• Monoisotopic Mass: 446.14961626
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C(=O)OC(C(=O)OC(C)C)(C)C)(C)C)Cl
• Canonical SMILES: CC(OC(=O)C(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)(C)C)C
• InChI: InChI=1S/C24H27ClO6/c1-15(2)29-21(27)23(3,4)31-22(28)24(5,6)30-19-13-9-17(10-14-19)20(26)16-7-11-18(25)12-8-16/h7-15H,1-6H3
• InChIKey: XINWBKNKDSKHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
• IUPAC Traditional name: 1-isopropoxy-2-methyl-1-oxopropan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
• Synonyms: 2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid 1,1-Dimethyl-2-(1-methylethoxy)-2-oxoethyl Ester; Fenofibrate Impurity G; Fenofibric Acid 1,1-Dimethyl-2-(1-methylethoxy)-2-oxoethyl Ester

Database IDs

• CAS Number: 217636-48-1
• PubChem SID: 162263036
• PubChem CID: 71316725

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.90317
• LogD (pH = 7.4): 5.90317
• Log P: 5.90317
• Molar Refractivity: 117.1907 cm^3
• Polarizability: 46.33428 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F248680

An impurity of Febofibrate (F248640).

REFERENCES

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