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

• ChemBase ID: 189674
• Molecular Formular: C19H16O7
• Molecular Mass: 356.32614
• Monoisotopic Mass: 356.08960285
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C19H16O7/c1-22-12-3-5-13(6-4-12)26-17-10-25-16-9-14(24-11-18(20)23-2)7-8-15(16)19(17)21/h3-10H,11H2,1-2H3
• InChIKey: ZWSXWFXLZMVPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245584
• PubChem CID: 1184519

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5350435
• LogD (pH = 7.4): 2.5350435
• Log P: 2.5350435
• Molar Refractivity: 91.2955 cm^3
• Polarizability: 35.415775 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds