benzyl 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 208640
• Molecular Formular: C28H20O8
• Molecular Mass: 484.4536
• Monoisotopic Mass: 484.1158176
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCC(=O)OCc1ccccc1)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H20O8/c1-32-23-9-5-8-18-12-22(28(31)36-27(18)23)21-14-25(29)35-24-13-19(10-11-20(21)24)33-16-26(30)34-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3
• InChIKey: FTGBMBVWMWEPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-{[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: benzyl 2-{[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164264550
• PubChem CID: 1784863

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.941809
• LogD (pH = 7.4): 3.941809
• Log P: 3.941809
• Molar Refractivity: 129.1248 cm^3
• Polarizability: 49.758926 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds