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

• ChemBase ID: 200508
• Molecular Formular: C25H18O7
• Molecular Mass: 430.40622
• Monoisotopic Mass: 430.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccccc1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C25H18O7/c1-2-29-24(27)17-8-10-18(11-9-17)31-22-15-30-21-14-19(12-13-20(21)23(22)26)32-25(28)16-6-4-3-5-7-16/h3-15H,2H2,1H3
• InChIKey: PHSLIVGKODUQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256418
• PubChem CID: 1522999

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.248229
• LogD (pH = 7.4): 5.248229
• Log P: 5.248229
• Molar Refractivity: 116.0922 cm^3
• Polarizability: 44.303722 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds