3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one

• ChemBase ID: 198501
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccccc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccccc1)COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H18O6/c26-21(16-4-2-1-3-5-16)15-30-18-7-8-19-23(13-18)31-14-20(25(19)27)17-6-9-22-24(12-17)29-11-10-28-22/h1-9,12-14H,10-11,15H2
• InChIKey: QIGQGJVZFZXLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2-oxo-2-phenylethoxy)chromen-4-one

Database IDs

• PubChem SID: 164254411
• PubChem CID: 1802560

CALCULATED PROPERTIES

• Acid pKa: 16.673222
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.925252
• LogD (pH = 7.4): 3.925252
• Log P: 3.925252
• Molar Refractivity: 113.0625 cm^3
• Polarizability: 43.58276 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