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

• ChemBase ID: 198461
• Molecular Formular: C26H20O6
• Molecular Mass: 428.4334
• Monoisotopic Mass: 428.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(C=C)cc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C26H20O6/c1-3-17-4-6-18(7-5-17)15-30-21-12-13-22-23(14-21)31-16-24(25(22)27)32-20-10-8-19(9-11-20)26(28)29-2/h3-14,16H,1,15H2,2H3
• InChIKey: IBTAOEPWUHTVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254371
• PubChem CID: 1802433

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5334897
• LogD (pH = 7.4): 5.5334897
• Log P: 5.5334897
• Molar Refractivity: 120.3028 cm^3
• Polarizability: 45.91195 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds