3-{5-chloro-2-[(4-fluorophenyl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 271079
• Molecular Formular: C16H12ClFO3
• Molecular Mass: 306.7160832
• Monoisotopic Mass: 306.04590014
• SMILES: C(=C\C(=O)O)/c1c(OCc2ccc(F)cc2)ccc(c1)Cl
• Canonical SMILES: OC(=O)/C=C/c1cc(Cl)ccc1OCc1ccc(cc1)F
• InChI: InChI=1S/C16H12ClFO3/c17-13-4-7-15(12(9-13)3-8-16(19)20)21-10-11-1-5-14(18)6-2-11/h1-9H,10H2,(H,19,20)
• InChIKey: ZWZJPAXAXHPLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-chloro-2-[(4-fluorophenyl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{5-chloro-2-[(4-fluorophenyl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: 3-{5-chloro-2-[(4-fluorophenyl)methoxy]phenyl}prop-2-enoic acid

Database IDs

• MDL Number: MFCD09712231
• PubChem SID: 164326989
• PubChem CID: 42252288

CALCULATED PROPERTIES

• Acid pKa: 3.8886664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8330135
• LogD (pH = 7.4): 1.230225
• Log P: 4.4496346
• Molar Refractivity: 79.1569 cm^3
• Polarizability: 29.867428 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 4.922

Product Information

• Purity: 95%