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

• ChemBase ID: 190763
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCc1ccccc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H20O7/c1-28-18-7-9-19(10-8-18)32-23-15-30-22-13-20(11-12-21(22)25(23)27)29-16-24(26)31-14-17-5-3-2-4-6-17/h2-13,15H,14,16H2,1H3
• InChIKey: ALVHNVKLPJPZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246673
• PubChem CID: 1182996

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2595167
• LogD (pH = 7.4): 4.2595167
• Log P: 4.2595167
• Molar Refractivity: 115.9081 cm^3
• Polarizability: 44.961197 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds