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

• ChemBase ID: 189702
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C20H18O6/c1-3-23-19(21)12-24-14-7-8-16-17(10-14)25-11-18(20(16)22)26-15-6-4-5-13(2)9-15/h4-11H,3,12H2,1-2H3
• InChIKey: FNAZLFCHPCXQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245612
• PubChem CID: 1136858

CALCULATED PROPERTIES

• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5629442
• LogD (pH = 7.4): 3.5629442
• Log P: 3.5629442
• Molar Refractivity: 94.6221 cm^3
• Polarizability: 36.469315 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds