methyl (2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

• ChemBase ID: 41897
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: C(=C\c1c(OC)cccc1)(/C(=O)OC)\c1ccccc1
• Canonical SMILES: COC(=O)/C(=C/c1ccccc1OC)/c1ccccc1
• InChI: InChI=1S/C17H16O3/c1-19-16-11-7-6-10-14(16)12-15(17(18)20-2)13-8-4-3-5-9-13/h3-12H,1-2H3/b15-12+
• InChIKey: UUSSHPCKCXANHC-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
• Synonyms: Methyl 3-(2-methoxyphenyl)-2-phenylacrylate

Database IDs

• CAS Number: 42307-45-9
• MDL Number: MFCD03001272
• PubChem SID: 162046660
• PubChem CID: 5706849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.02573
• LogD (pH = 7.4): 4.02573
• Log P: 4.02573
• Molar Refractivity: 78.7443 cm^3
• Polarizability: 30.474878 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 103 °C; 102-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%