7-[(4-ethenylphenyl)methoxy]-3-(4-methoxyphenoxy)-4H-chromen-4-one

• ChemBase ID: 199523
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(C=C)cc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C25H20O5/c1-3-17-4-6-18(7-5-17)15-28-21-12-13-22-23(14-21)29-16-24(25(22)26)30-20-10-8-19(27-2)9-11-20/h3-14,16H,1,15H2,2H3
• InChIKey: HAIYDEZYRJFMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-ethenylphenyl)methoxy]-3-(4-methoxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-[(4-ethenylphenyl)methoxy]-3-(4-methoxyphenoxy)chromen-4-one

Database IDs

• PubChem SID: 164255433
• PubChem CID: 1803783

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.372341
• LogD (pH = 7.4): 5.372341
• Log P: 5.372341
• Molar Refractivity: 114.7407 cm^3
• Polarizability: 44.011818 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds