N-(2-{7-methoxy-6-[4-(4-methoxyphenyl)-3-oxobut-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide

• ChemBase ID: 200086
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12c(c(C=CC(=O)Cc3ccc(cc3)OC)c(cc1OCO2)CCN(C(=O)C)C)OC
• Canonical SMILES: COc1c(C=CC(=O)Cc2ccc(cc2)OC)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H27NO6/c1-16(26)25(2)12-11-18-14-22-24(31-15-30-22)23(29-4)21(18)10-7-19(27)13-17-5-8-20(28-3)9-6-17/h5-10,14H,11-13,15H2,1-4H3
• InChIKey: QRTAZMDQQWRDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-methoxy-6-[4-(4-methoxyphenyl)-3-oxobut-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide
• IUPAC Traditional name: N-(2-{7-methoxy-6-[4-(4-methoxyphenyl)-3-oxobut-1-en-1-yl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide

Database IDs

• PubChem SID: 164255996
• PubChem CID: 4326468

CALCULATED PROPERTIES

• Acid pKa: 15.764296
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0648947
• LogD (pH = 7.4): 3.064895
• Log P: 3.064895
• Molar Refractivity: 117.5951 cm^3
• Polarizability: 45.11775 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E
• Classification: Derivatives & analogs of Natural Compounds