propan-2-yl 2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-(2H3)methyl(2H3)propanoate

• ChemBase ID: 167602
• Molecular Formular: C20H23ClO4
• Molecular Mass: 362.84722
• Monoisotopic Mass: 362.1284869
• SMILES: c1c(ccc(c1)C(c1ccc(cc1)OC(C(=O)OC(C)C)(C)C)O)Cl
• Canonical SMILES: CC(OC(=O)C(Oc1ccc(cc1)C(c1ccc(cc1)Cl)O)(C)C)C
• InChI: InChI=1S/C20H23ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13,18,22H,1-4H3
• InChIKey: JUAWSFKKGMCGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-(^2H₃)methyl(^2H₃)propanoate
• IUPAC Traditional name: isopropyl 2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-(^2H₃)methyl(^2H₃)propanoate
• Synonyms: 2-[4-[(4-Chlorophenyl)hydroxymethyl]phenoxy]-2-methylpropanoic Acid-d6 1-Methylethyl Ester; Dihydro Fenofibrate-d6

Database IDs

• CAS Number: 1189501-82-3
• PubChem SID: 162261735
• PubChem CID: 46781305

CALCULATED PROPERTIES

• Acid pKa: 13.708447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8353
• LogD (pH = 7.4): 4.8353
• Log P: 4.8353
• Molar Refractivity: 97.653 cm^3
• Polarizability: 38.569473 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D449052

A labelled metabolite of Fenirofibrate; a reduced analog of Fenirofibrate.

REFERENCES

• Miranda, M., et al.: Photochem. Photobiol., 59, 171 (1994)