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

• ChemBase ID: 304531
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c1(c(ccc(c1)/C=C/C(=O)NCCc1cc(c(cc1)O)OC)O)OC
• Canonical SMILES: COc1cc(CCNC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
• InChI: InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+
• InChIKey: GRXBVKANHNUZNL-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide
• Synonyms: N-trans-Feruloyl-3-O-methyldopamine; N-Feruloyl-3-methoxytyramine

Database IDs

• CAS Number: 78510-19-7

CALCULATED PROPERTIES

• Acid pKa: 9.614962
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6434472
• LogD (pH = 7.4): 2.6408548
• Log P: 2.6434808
• Molar Refractivity: 96.0346 cm^3
• Polarizability: 36.42135 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder