ethyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 199055
• Molecular Formular: C28H24O6
• Molecular Mass: 456.48656
• Monoisotopic Mass: 456.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C=C)cc1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C28H24O6/c1-4-19-6-8-20(9-7-19)17-32-23-14-15-24-25(16-23)33-18(3)27(26(24)29)34-22-12-10-21(11-13-22)28(30)31-5-2/h4,6-16H,1,5,17H2,2-3H3
• InChIKey: AUXNGKMAKZYHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: ethyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164254965
• PubChem CID: 1754119

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.09237
• LogD (pH = 7.4): 6.09237
• Log P: 6.09237
• Molar Refractivity: 130.8705 cm^3
• Polarizability: 49.594223 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds