4-[(E)-2-(3-methoxyphenyl)ethenyl]phenol

• ChemBase ID: 58452
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1ccc(cc1OC)/C=C/c1ccc(cc1)O
• Canonical SMILES: COc1cccc(c1)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C15H14O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11,16H,1H3/b6-5+
• InChIKey: ZVJLZUWCAUTTBS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
• IUPAC Traditional name: 4-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
• Synonyms: 4-[(E)-2-(3-Methoxyphenyl)vinyl]phenol

Database IDs

• MDL Number: MFCD00045789
• PubChem SID: 162063215
• PubChem CID: 5930975

CALCULATED PROPERTIES

• Acid pKa: 9.496493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8518066
• LogD (pH = 7.4): 3.8484066
• Log P: 3.8518503
• Molar Refractivity: 69.9569 cm^3
• Polarizability: 26.66131 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false