(2E)-3-[4-(benzyloxy)phenyl]-2-phenylprop-2-enoic acid

• ChemBase ID: 41901
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: C(=C\c1ccc(OCc2ccccc2)cc1)(/C(=O)O)\c1ccccc1
• Canonical SMILES: OC(=O)/C(=C/c1ccc(cc1)OCc1ccccc1)/c1ccccc1
• InChI: InChI=1S/C22H18O3/c23-22(24)21(19-9-5-2-6-10-19)15-17-11-13-20(14-12-17)25-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,23,24)/b21-15+
• InChIKey: GHIXOMKXVXTZOO-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(benzyloxy)phenyl]-2-phenylprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(benzyloxy)phenyl]-2-phenylprop-2-enoic acid
• Synonyms: 3-[4-(Benzyloxy)phenyl]-2-phenylacrylic acid

Database IDs

• CAS Number: 126582-18-1
• MDL Number: MFCD03001274
• PubChem SID: 162046664
• PubChem CID: 5706851

CALCULATED PROPERTIES

• Acid pKa: 3.886677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7524364
• LogD (pH = 7.4): 2.1505525
• Log P: 5.370976
• Molar Refractivity: 98.5878 cm^3
• Polarizability: 37.98384 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 218 - 221 °C; 218-221°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%