(2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}prop-2-enamide

• ChemBase ID: 180826
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: C(=C\c1cc2c(OCO2)cc1)(\NC(=O)c1ccc(OCC(C)C)cc1)/C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)/NC(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C24H28N2O6/c1-16(2)14-30-19-7-5-18(6-8-19)23(28)26-20(24(29)25-10-3-11-27)12-17-4-9-21-22(13-17)32-15-31-21/h4-9,12-13,16,27H,3,10-11,14-15H2,1-2H3,(H,25,29)(H,26,28)/b20-12-
• InChIKey: LYQRQKVUVBGPIQ-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}prop-2-enamide
• IUPAC Traditional name: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}prop-2-enamide

Database IDs

• PubChem SID: 164236736
• PubChem CID: 16395060

CALCULATED PROPERTIES

• Acid pKa: 13.283856
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1497157
• LogD (pH = 7.4): 2.1497247
• Log P: 2.1497252
• Molar Refractivity: 120.65 cm^3
• Polarizability: 45.993176 Å^3
• Polar Surface Area: 106.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds