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

• ChemBase ID: 200008
• Molecular Formular: C24H18O5
• Molecular Mass: 386.39672
• Monoisotopic Mass: 386.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C24H18O5/c1-27-18-9-7-16(8-10-18)21-14-29-23-13-19(11-12-20(23)24(21)26)28-15-22(25)17-5-3-2-4-6-17/h2-14H,15H2,1H3
• InChIKey: UZWRXYKNZYKZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255918
• PubChem CID: 1804717

CALCULATED PROPERTIES

• Acid pKa: 16.673222
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2544484
• LogD (pH = 7.4): 4.2544484
• Log P: 4.2544484
• Molar Refractivity: 108.5683 cm^3
• Polarizability: 41.786194 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds