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

• ChemBase ID: 199059
• Molecular Formular: C27H24O5
• Molecular Mass: 428.47646
• Monoisotopic Mass: 428.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C=C)cc1)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C27H24O5/c1-4-19-10-12-20(13-11-19)17-30-21-14-15-22-25(16-21)31-18(3)27(26(22)28)32-24-9-7-6-8-23(24)29-5-2/h4,6-16H,1,5,17H2,2-3H3
• InChIKey: BVELSPQGRLOLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254969
• PubChem CID: 1754125

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.931222
• LogD (pH = 7.4): 5.931222
• Log P: 5.931222
• Molar Refractivity: 125.3084 cm^3
• Polarizability: 47.700348 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