benzyl 2-{[2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 209441
• Molecular Formular: C27H18O7
• Molecular Mass: 454.42762
• Monoisotopic Mass: 454.10525292
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCC(=O)OCc1ccccc1)cc2
• Canonical SMILES: O=C(OCc1ccccc1)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C27H18O7/c28-25-14-21(22-12-18-8-4-5-9-23(18)34-27(22)30)20-11-10-19(13-24(20)33-25)31-16-26(29)32-15-17-6-2-1-3-7-17/h1-14H,15-16H2
• InChIKey: OFGAMTCMSQNIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265351
• PubChem CID: 1786614

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.09948
• LogD (pH = 7.4): 4.09948
• Log P: 4.09948
• Molar Refractivity: 122.6616 cm^3
• Polarizability: 47.225365 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds