methyl (2E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

• ChemBase ID: 56061
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: c1(cc(cc(c1OC)OC)/C=C(\C#N)/C(=O)OC)OC
• Canonical SMILES: COC(=O)/C(=C/c1cc(OC)c(c(c1)OC)OC)/C#N
• InChI: InChI=1S/C14H15NO5/c1-17-11-6-9(5-10(8-15)14(16)20-4)7-12(18-2)13(11)19-3/h5-7H,1-4H3/b10-5+
• InChIKey: YMKQWEVZPPOJHK-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• Synonyms: Methyl (2E)-2-cyano-3-(3,4,5-trimethoxyphenyl)-acrylate

Database IDs

• MDL Number: MFCD01055617
• PubChem SID: 162060824
• PubChem CID: 2171856

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8541585
• LogD (pH = 7.4): 1.8541585
• Log P: 1.8541585
• Molar Refractivity: 72.2722 cm^3
• Polarizability: 27.582819 Å^3
• Polar Surface Area: 77.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false