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

• ChemBase ID: 186765
• Molecular Formular: C26H20O6
• Molecular Mass: 428.4334
• Monoisotopic Mass: 428.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc(OCC(=O)c3ccc4c(c3)OCO4)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C26H20O6/c1-16-20-9-8-19(29-14-22(27)18-7-10-23-25(12-18)31-15-30-23)13-24(20)32-26(28)21(16)11-17-5-3-2-4-6-17/h2-10,12-13H,11,14-15H2,1H3
• InChIKey: FPFIOLQKIQQXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242675
• PubChem CID: 1756825

CALCULATED PROPERTIES

• Acid pKa: 16.690166
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.754462
• LogD (pH = 7.4): 4.754462
• Log P: 4.754462
• Molar Refractivity: 117.0155 cm^3
• Polarizability: 45.442493 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds