(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

• ChemBase ID: 304681
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1(c(ccc(c1)/C=C/C(=O)NCCc1ccc(cc1)O)O)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)ccc1O
• InChI: InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
• InChIKey: NPNNKDMSXVRADT-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
• IUPAC Traditional name: N-feruloyltyramine
• Synonyms: Moupinamide; N-Feruloyltyramine

Database IDs

• CAS Number: 66648-43-9

CALCULATED PROPERTIES

• Acid pKa: 9.354466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8010912
• LogD (pH = 7.4): 2.7963738
• Log P: 2.8011522
• Molar Refractivity: 89.5714 cm^3
• Polarizability: 33.894 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0