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

• ChemBase ID: 311359
• Molecular Formular: C16H13FO3
• Molecular Mass: 272.2710232
• Monoisotopic Mass: 272.0848725
• SMILES: C(=O)(/C=C/c1ccc(OCc2cc(F)ccc2)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C16H13FO3/c17-14-3-1-2-13(10-14)11-20-15-7-4-12(5-8-15)6-9-16(18)19/h1-10H,11H2,(H,18,19)/b9-6+
• InChIKey: MUDNYRRFIRMCOC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423752-10-7
• MDL Number: MFCD02212541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2841585
• LogD (pH = 7.4): 0.6563476
• Log P: 3.84559
• Molar Refractivity: 74.3521 cm^3
• Polarizability: 27.96302 Å^3
• Polar Surface Area: 46.53 Å^2