(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

• ChemBase ID: 304501
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(ccc(c1)/C=C/C(=O)N)O)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N)ccc1O
• InChI: InChI=1S/C10H11NO3/c1-14-9-6-7(2-4-8(9)12)3-5-10(11)13/h2-6,12H,1H3,(H2,11,13)/b5-3+
• InChIKey: YYAJJKZSQWOLIP-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
• Synonyms: 4-Hydroxy-3-methoxycinnamamide; Ferulamide

Database IDs

• CAS Number: 61012-31-5

CALCULATED PROPERTIES

• Acid pKa: 9.889193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.86788845
• LogD (pH = 7.4): 0.8665107
• Log P: 0.86790705
• Molar Refractivity: 53.3262 cm^3
• Polarizability: 20.024813 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.