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

• ChemBase ID: 294734
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: O=C(NCC(O)c1ccc(OC)cc1)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(CNC(=O)/C=C/c1ccccc1)O
• InChI: InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+
• InChIKey: QRFDENJATPJOKG-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
• Synonyms: N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide

Database IDs

• CAS Number: 456-12-2
• PubChem SID: 180680265
• PubChem CID: 15558419

CALCULATED PROPERTIES

• Acid pKa: 14.091319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4892862
• LogD (pH = 7.4): 2.4892864
• Log P: 2.4892867
• Molar Refractivity: 86.8171 cm^3
• Polarizability: 33.30234 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%