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

• ChemBase ID: 304086
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: c1c(ccc(c1)/C=C/C(=O)NCCc1ccc(cc1)O)O
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+
• InChIKey: RXGUTQNKCXHALN-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36417-86-4

CALCULATED PROPERTIES

• Acid pKa: 9.159244
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9587283
• LogD (pH = 7.4): 2.9513402
• Log P: 2.9588234
• Molar Refractivity: 83.1082 cm^3
• Polarizability: 31.37453 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder