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

• ChemBase ID: 305689
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: c1(c(ccc(c1)/C=C/C(=O)NCC(c1ccc(cc1)O)O)O)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NCC(c2ccc(cc2)O)O)ccc1O
• InChI: InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+
• InChIKey: VJSCHQMOTSXAKB-YCRREMRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66648-44-0

CALCULATED PROPERTIES

• Acid pKa: 9.330861
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8820918
• LogD (pH = 7.4): 1.8771122
• Log P: 1.882156
• Molar Refractivity: 90.7789 cm^3
• Polarizability: 34.522724 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder