(2E)-3-(3,5-dimethoxyphenyl)-N-[2-(phenylformamido)ethyl]prop-2-enamide

• ChemBase ID: 191320
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C(=O)(c1ccccc1)NCCNC(=O)/C=C/c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NCCNC(=O)c2ccccc2)cc(c1)OC
• InChI: InChI=1S/C20H22N2O4/c1-25-17-12-15(13-18(14-17)26-2)8-9-19(23)21-10-11-22-20(24)16-6-4-3-5-7-16/h3-9,12-14H,10-11H2,1-2H3,(H,21,23)(H,22,24)/b9-8+
• InChIKey: XUORJRCOZXVDPF-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,5-dimethoxyphenyl)-N-[2-(phenylformamido)ethyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,5-dimethoxyphenyl)-N-[2-(phenylformamido)ethyl]prop-2-enamide

Database IDs

• PubChem SID: 164247230
• PubChem CID: 1769656

CALCULATED PROPERTIES

• Acid pKa: 14.816933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.113494
• LogD (pH = 7.4): 2.1135142
• Log P: 2.1135144
• Molar Refractivity: 100.7693 cm^3
• Polarizability: 38.03948 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds