4-(2-oxo-2H-chromen-3-yl)-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 208799
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OC(C(=O)C)C)cc2
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C22H16O6/c1-12(23)13(2)26-15-7-8-16-17(11-21(24)27-20(16)10-15)18-9-14-5-3-4-6-19(14)28-22(18)25/h3-11,13H,1-2H3
• InChIKey: BZHBGIPKYGEXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2H-chromen-3-yl)-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 7-[(3-oxobutan-2-yl)oxy]-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164264709
• PubChem CID: 4834757

CALCULATED PROPERTIES

• Acid pKa: 18.15582
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.127503
• LogD (pH = 7.4): 3.127503
• Log P: 3.127503
• Molar Refractivity: 101.3249 cm^3
• Polarizability: 38.789932 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds