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

• ChemBase ID: 195439
• Molecular Formular: C25H18O7
• Molecular Mass: 430.40622
• Monoisotopic Mass: 430.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1ccccc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C25H18O7/c1-15-23(31-18-10-8-17(9-11-18)24(27)29-2)22(26)20-13-12-19(14-21(20)30-15)32-25(28)16-6-4-3-5-7-16/h3-14H,1-2H3
• InChIKey: GQANCANAOPEUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251349
• PubChem CID: 1522977

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.093494
• LogD (pH = 7.4): 5.093494
• Log P: 5.093494
• Molar Refractivity: 117.1627 cm^3
• Polarizability: 44.303497 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds