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

• ChemBase ID: 198551
• Molecular Formular: C27H22O6
• Molecular Mass: 442.45998
• Monoisotopic Mass: 442.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(C=C)cc1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C27H22O6/c1-3-18-5-7-19(8-6-18)16-31-22-13-14-23-24(15-22)32-17-25(26(23)28)33-21-11-9-20(10-12-21)27(29)30-4-2/h3,5-15,17H,1,4,16H2,2H3
• InChIKey: RYWPHFHPDDCDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254461
• PubChem CID: 1802695

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.8902974
• LogD (pH = 7.4): 5.8902974
• Log P: 5.8902974
• Molar Refractivity: 125.0514 cm^3
• Polarizability: 47.753002 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