3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4H-chromen-4-one

• ChemBase ID: 201406
• Molecular Formular: C26H20O7
• Molecular Mass: 444.4328
• Monoisotopic Mass: 444.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccc(cc1)OC)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H20O7/c1-29-18-5-2-16(3-6-18)22(27)15-32-19-7-8-20-24(13-19)33-14-21(26(20)28)17-4-9-23-25(12-17)31-11-10-30-23/h2-9,12-14H,10-11,15H2,1H3
• InChIKey: OGGULYHZXQOFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one

Database IDs

• PubChem SID: 164257316
• PubChem CID: 1759809

CALCULATED PROPERTIES

• Acid pKa: 16.85346
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.7675807
• LogD (pH = 7.4): 3.7675807
• Log P: 3.7675807
• Molar Refractivity: 119.5257 cm^3
• Polarizability: 46.1113 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds