(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-benzyl-2-[(4-propoxyphenyl)formamido]prop-2-enamide

• ChemBase ID: 183158
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: C(=C\c1cc2c(OCO2)cc1)(/NC(=O)c1ccc(cc1)OCCC)\C(=O)NCc1ccccc1
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)N/C(=C/c1ccc2c(c1)OCO2)/C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H26N2O5/c1-2-14-32-22-11-9-21(10-12-22)26(30)29-23(27(31)28-17-19-6-4-3-5-7-19)15-20-8-13-24-25(16-20)34-18-33-24/h3-13,15-16H,2,14,17-18H2,1H3,(H,28,31)(H,29,30)/b23-15+
• InChIKey: JRJHEBGJEKZVSF-HZHRSRAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-benzyl-2-[(4-propoxyphenyl)formamido]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-benzyl-2-[(4-propoxyphenyl)formamido]prop-2-enamide

Database IDs

• PubChem SID: 164239068
• PubChem CID: 1761008

CALCULATED PROPERTIES

• Acid pKa: 13.281325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.139365
• LogD (pH = 7.4): 4.139367
• Log P: 4.139368
• Molar Refractivity: 129.6333 cm^3
• Polarizability: 49.41315 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds