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

• ChemBase ID: 189659
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCc1ccccc1)cc2)Oc1cc(ccc1)C
• Canonical SMILES: O=C(OCc1ccccc1)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C25H20O6/c1-17-6-5-9-20(12-17)31-23-15-29-22-13-19(10-11-21(22)25(23)27)28-16-24(26)30-14-18-7-3-2-4-8-18/h2-13,15H,14,16H2,1H3
• InChIKey: FFCQWYMGRYINBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245569
• PubChem CID: 2788747

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.930609
• LogD (pH = 7.4): 4.930609
• Log P: 4.930609
• Molar Refractivity: 114.4861 cm^3
• Polarizability: 44.196564 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds