7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-8-methyl-4-phenyl-2H-chromen-2-one

• ChemBase ID: 187350
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c(OCC(=O)c3ccc4c(c3)OCO4)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C25H18O6/c1-15-21(28-13-20(26)17-7-9-22-23(11-17)30-14-29-22)10-8-18-19(12-24(27)31-25(15)18)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3
• InChIKey: YHPMBWOYLJCYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-8-methyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164243260
• PubChem CID: 1764574

CALCULATED PROPERTIES

• Acid pKa: 16.692245
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.427764
• LogD (pH = 7.4): 4.427764
• Log P: 4.427764
• Molar Refractivity: 122.2743 cm^3
• Polarizability: 43.521 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds