(2E)-N-[2-(hydroxymethyl)phenyl]-3-phenylprop-2-enamide

• ChemBase ID: 192497
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: N(C(=O)/C=C/c1ccccc1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H15NO2/c18-12-14-8-4-5-9-15(14)17-16(19)11-10-13-6-2-1-3-7-13/h1-11,18H,12H2,(H,17,19)/b11-10+
• InChIKey: ATGRFILFPWHCPA-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(hydroxymethyl)phenyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(hydroxymethyl)phenyl]-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164248407
• PubChem CID: 874915

CALCULATED PROPERTIES

• Acid pKa: 13.854813
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8030384
• LogD (pH = 7.4): 2.8030384
• Log P: 2.8030384
• Molar Refractivity: 78.1531 cm^3
• Polarizability: 28.94123 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds