3-(2-ethoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4H-chromen-4-one

• ChemBase ID: 198854
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H22O7/c1-3-30-22-6-4-5-7-23(22)33-25-16-32-24-14-19(12-13-20(24)26(25)28)31-15-21(27)17-8-10-18(29-2)11-9-17/h4-14,16H,3,15H2,1-2H3
• InChIKey: LIRREXWUGWMGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-ethoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one

Database IDs

• PubChem SID: 164254764
• PubChem CID: 1522964

CALCULATED PROPERTIES

• Acid pKa: 16.851233
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.342525
• LogD (pH = 7.4): 4.342525
• Log P: 4.342525
• Molar Refractivity: 121.5553 cm^3
• Polarizability: 46.767265 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds