N-(2H-1,3-benzodioxol-5-yl)-2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase ID: 218170
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23NO6/c1-13(2)11-28-20-7-14(3)8-21-23(20)15(4)17(24(27)31-21)10-22(26)25-16-5-6-18-19(9-16)30-12-29-18/h5-9H,1,10-12H2,2-4H3,(H,25,26)
• InChIKey: ADINRHNHDXCEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

Database IDs

• PubChem SID: 164274080
• PubChem CID: 16408148

CALCULATED PROPERTIES

• Acid pKa: 10.873529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9905264
• LogD (pH = 7.4): 3.9903824
• Log P: 3.990528
• Molar Refractivity: 115.4474 cm^3
• Polarizability: 44.059822 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds