2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase ID: 218594
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C26H23NO6/c1-14(2)13-31-21-9-15(3)10-22-25(21)16(4)19(26(30)33-22)12-23(28)27-18-6-7-20-17(11-18)5-8-24(29)32-20/h5-11H,1,12-13H2,2-4H3,(H,27,28)
• InChIKey: DXUFJCFPSSCIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2-oxochromen-6-yl)acetamide

Database IDs

• PubChem SID: 164274504
• PubChem CID: 16408548

CALCULATED PROPERTIES

• Acid pKa: 10.876094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.177407
• LogD (pH = 7.4): 4.1772637
• Log P: 4.1774087
• Molar Refractivity: 125.1711 cm^3
• Polarizability: 46.958027 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds