N-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

• ChemBase ID: 285466
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(Nc1cc(c(cc1)OCC)OC)C=C
• Canonical SMILES: CCOc1ccc(cc1OC)NC(=O)C=C
• InChI: InChI=1S/C12H15NO3/c1-4-12(14)13-9-6-7-10(16-5-2)11(8-9)15-3/h4,6-8H,1,5H2,2-3H3,(H,13,14)
• InChIKey: XPTSRAGAOYQQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: N-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
• Synonyms: N-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12091400
• PubChem SID: 180670997
• PubChem CID: 43616520

CALCULATED PROPERTIES

• Acid pKa: 14.830942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0087147
• LogD (pH = 7.4): 2.0087147
• Log P: 2.0087147
• Molar Refractivity: 63.2437 cm^3
• Polarizability: 23.687738 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.695

Product Information

• Purity: 95%