3-methoxy-5-[(E)-2-phenylethenyl]phenyl acetate

• ChemBase ID: 304310
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1cccc(c1)/C=C/c1cc(cc(c1)OC)OC(=O)C
• Canonical SMILES: COc1cc(/C=C/c2ccccc2)cc(c1)OC(=O)C
• InChI: InChI=1S/C17H16O3/c1-13(18)20-17-11-15(10-16(12-17)19-2)9-8-14-6-4-3-5-7-14/h3-12H,1-2H3/b9-8+
• InChIKey: IJXZGYLGHOYXMS-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-[(E)-2-phenylethenyl]phenyl acetate
• IUPAC Traditional name: 3-methoxy-5-[(E)-2-phenylethenyl]phenyl acetate
• Synonyms: NPD; 3-Acetoxy-5-methoxystilbene

Database IDs

• CAS Number: 71144-78-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7626765
• LogD (pH = 7.4): 3.7626765
• Log P: 3.7626765
• Molar Refractivity: 79.1084 cm^3
• Polarizability: 30.46134 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0