N-{3-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyphenyl}acetamide

• ChemBase ID: 222899
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c1(C(=O)/C=C/c2cc(c(cc2)OC)OC)c(ccc(NC(=O)C)c1)O
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)c1cc(ccc1O)NC(=O)C
• InChI: InChI=1S/C19H19NO5/c1-12(21)20-14-6-8-17(23)15(11-14)16(22)7-4-13-5-9-18(24-2)19(10-13)25-3/h4-11,23H,1-3H3,(H,20,21)/b7-4+
• InChIKey: FFIMSDJULFUIPP-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyphenyl}acetamide
• IUPAC Traditional name: N-{3-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyphenyl}acetamide

Database IDs

• PubChem SID: 164278809
• PubChem CID: 10854699

CALCULATED PROPERTIES

• Acid pKa: 8.14941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1581624
• LogD (pH = 7.4): 3.088514
• Log P: 3.1591277
• Molar Refractivity: 96.6473 cm^3
• Polarizability: 35.860607 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds