N-(4-methoxyphenyl)prop-2-enamide

• ChemBase ID: 284882
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=O)(Nc1ccc(cc1)OC)C=C
• Canonical SMILES: COc1ccc(cc1)NC(=O)C=C
• InChI: InChI=1S/C10H11NO2/c1-3-10(12)11-8-4-6-9(13-2)7-5-8/h3-7H,1H2,2H3,(H,11,12)
• InChIKey: YMHDGRAROYGJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: N-(4-methoxyphenyl)prop-2-enamide
• Synonyms: N-(4-methoxyphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD00587529
• PubChem SID: 180670413
• PubChem CID: 82197

CALCULATED PROPERTIES

• Acid pKa: 15.418704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.809578
• LogD (pH = 7.4): 1.809578
• Log P: 1.809578
• Molar Refractivity: 52.0319 cm^3
• Polarizability: 19.321857 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%