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

• ChemBase ID: 190766
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)OCc1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H20O6/c1-28-19-9-7-18(8-10-19)22-14-24(26)31-23-13-20(11-12-21(22)23)29-16-25(27)30-15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3
• InChIKey: AMIGLCHKVXEUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246676
• PubChem CID: 1336824

CALCULATED PROPERTIES

• Polarizability: 44.355404 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.249566
• LogD (pH = 7.4): 4.249566
• Log P: 4.249566
• Molar Refractivity: 123.494 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds