ethyl N-(2-{7-methoxy-6-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylcarbamate

• ChemBase ID: 208354
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(/C=C/C(=O)c3ccccc3)c(cc1OCO2)CCN(C(=O)OCC)C)OC
• Canonical SMILES: CCOC(=O)N(CCc1cc2OCOc2c(c1/C=C/C(=O)c1ccccc1)OC)C
• InChI: InChI=1S/C23H25NO6/c1-4-28-23(26)24(2)13-12-17-14-20-22(30-15-29-20)21(27-3)18(17)10-11-19(25)16-8-6-5-7-9-16/h5-11,14H,4,12-13,15H2,1-3H3/b11-10+
• InChIKey: UEEDMXXKVSXILL-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-{7-methoxy-6-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylcarbamate
• IUPAC Traditional name: ethyl N-(2-{7-methoxy-6-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylcarbamate

Database IDs

• PubChem SID: 164264264
• PubChem CID: 6216600

CALCULATED PROPERTIES

• Acid pKa: 16.296667
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.788939
• LogD (pH = 7.4): 3.788939
• Log P: 3.788939
• Molar Refractivity: 113.0482 cm^3
• Polarizability: 43.278206 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds