2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase ID: 218376
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C26H23NO6/c1-14(2)13-31-21-9-7-19-15(3)20(26(30)33-25(19)16(21)4)12-23(28)27-18-6-8-22-17(11-18)5-10-24(29)32-22/h5-11H,1,12-13H2,2-4H3,(H,27,28)
• InChIKey: IZZMXIYBVTXGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(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-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2-oxochromen-6-yl)acetamide

Database IDs

• PubChem SID: 164274286
• PubChem CID: 16408344

CALCULATED PROPERTIES

• Acid pKa: 10.957557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.177407
• LogD (pH = 7.4): 4.1772885
• Log P: 4.1774087
• Molar Refractivity: 125.1711 cm^3
• Polarizability: 46.957954 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