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

• ChemBase ID: 195377
• Molecular Formular: C25H18O7
• Molecular Mass: 430.40622
• Monoisotopic Mass: 430.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccccc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C25H18O7/c1-29-25(28)17-7-9-18(10-8-17)32-23-15-31-22-13-19(11-12-20(22)24(23)27)30-14-21(26)16-5-3-2-4-6-16/h2-13,15H,14H2,1H3
• InChIKey: DJOJUQRNSMZHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251287
• PubChem CID: 1305925

CALCULATED PROPERTIES

• Acid pKa: 16.670996
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.304537
• LogD (pH = 7.4): 4.304537
• Log P: 4.304537
• Molar Refractivity: 115.9056 cm^3
• Polarizability: 44.316 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds