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

• ChemBase ID: 201120
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(C=C)cc1)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C26H22O5/c1-3-18-9-11-19(12-10-18)16-29-20-13-14-21-24(15-20)30-17-25(26(21)27)31-23-8-6-5-7-22(23)28-4-2/h3,5-15,17H,1,4,16H2,2H3
• InChIKey: DAPSMCCAUSYMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257030
• PubChem CID: 1759098

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7291493
• LogD (pH = 7.4): 5.7291493
• Log P: 5.7291493
• Molar Refractivity: 119.4893 cm^3
• Polarizability: 45.857258 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds