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

• ChemBase ID: 200825
• Molecular Formular: C24H18O5
• Molecular Mass: 386.39672
• Monoisotopic Mass: 386.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccccc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C24H18O5/c1-27-22-10-6-5-9-18(22)20-14-29-23-13-17(11-12-19(23)24(20)26)28-15-21(25)16-7-3-2-4-8-16/h2-14H,15H2,1H3
• InChIKey: FPOGNOSOKIRWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256735
• PubChem CID: 1535708

CALCULATED PROPERTIES

• Acid pKa: 16.673191
• 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: 41.788544 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