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

• ChemBase ID: 305697
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1c(ccc(c1)/C=C/C(=O)NCC(c1ccc(cc1)O)O)O
• Canonical SMILES: O=C(NCC(c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+
• InChIKey: VATOSFCFMOPAHX-XCVCLJGOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66648-45-1

CALCULATED PROPERTIES

• Acid pKa: 9.1440325
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.0397289
• LogD (pH = 7.4): 2.0320785
• Log P: 2.0398273
• Molar Refractivity: 84.3157 cm^3
• Polarizability: 31.992104 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder