(2E)-3-{4-[(4-chlorophenyl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 311361
• Molecular Formular: C16H13ClO3
• Molecular Mass: 288.72562
• Monoisotopic Mass: 288.05532196
• SMILES: C(=O)(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+
• InChIKey: IRCGUVJWCKSXHE-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(4-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(4-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{4-[(4-chlorobenzyl)oxy]phenyl}acrylic acid

Database IDs

• CAS Number: 879642-82-7
• MDL Number: MFCD05863692

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7665973
• LogD (pH = 7.4): 1.1297346
• Log P: 4.306933
• Molar Refractivity: 78.9405 cm^3
• Polarizability: 30.163559 Å^3
• Polar Surface Area: 46.53 Å^2