2-[4-(2-{[4-chloro(2H4)phenyl]formamido}ethyl)phenoxy]-2-methylpropanoic acid

• ChemBase ID: 162028
• Molecular Formular: C19H20ClNO4
• Molecular Mass: 361.8194
• Monoisotopic Mass: 361.10808581
• SMILES: c1c(ccc(c1)C(=O)NCCc1ccc(cc1)OC(C)(C)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: IIBYAHWJQTYFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-{[4-chloro(^2H₄)phenyl]formamido}ethyl)phenoxy]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[4-(2-{[4-chloro(^2H₄)phenyl]formamido}ethyl)phenoxy]-2-methylpropanoic acid
• Synonyms: 2-[4-[2-[(4-Chlorobenzoyl)amino]ethyl]phenoxyl]-2-methylpropanoic Acid; BM-15075; Befizal; Bezalip; Bezatol; Cedur; Difaterol; Bezafibrate

Database IDs

• CAS Number: 41859-67-0
• PubChem SID: 162256163
• PubChem CID: 45038332

CALCULATED PROPERTIES

• Acid pKa: 3.8288307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3122194
• LogD (pH = 7.4): 0.73767424
• Log P: 3.9865832
• Molar Refractivity: 95.9605 cm^3
• Polarizability: 36.898987 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 180-182°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B341000

Antilipemic.

REFERENCES

• Zimmerman, R., et al.: Atherosclerosis 29, 477 (1978)
• Monk, J.P., et al.: Drugs, 33, 539 (1987)