3-(4-methoxyphenoxy)-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one

• ChemBase ID: 201979
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccccc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C24H18O6/c1-27-17-7-9-18(10-8-17)30-23-15-29-22-13-19(11-12-20(22)24(23)26)28-14-21(25)16-5-3-2-4-6-16/h2-13,15H,14H2,1H3
• InChIKey: HSOPNKQYQDWYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-methoxyphenoxy)-7-(2-oxo-2-phenylethoxy)chromen-4-one

Database IDs

• PubChem SID: 164257889
• PubChem CID: 1304490

CALCULATED PROPERTIES

• Acid pKa: 16.670996
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1433887
• LogD (pH = 7.4): 4.1433887
• Log P: 4.1433887
• Molar Refractivity: 110.3435 cm^3
• Polarizability: 42.398777 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds