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

• ChemBase ID: 200991
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1cc(OC)ccc1)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C25H22O6/c1-3-28-21-9-4-5-10-22(21)31-24-16-30-23-14-19(11-12-20(23)25(24)26)29-15-17-7-6-8-18(13-17)27-2/h4-14,16H,3,15H2,1-2H3
• InChIKey: JVRFIVGRGWVGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256901
• PubChem CID: 1806159

CALCULATED PROPERTIES

• Polarizability: 44.859333 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.834776
• LogD (pH = 7.4): 4.834776
• Log P: 4.834776
• Molar Refractivity: 116.2662 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds