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

• ChemBase ID: 193665
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC)cc2)Oc1ccc(cc1)CC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)CC
• InChI: InChI=1S/C20H18O6/c1-3-13-4-6-14(7-5-13)26-18-11-25-17-10-15(24-12-19(21)23-2)8-9-16(17)20(18)22/h4-11H,3,12H2,1-2H3
• InChIKey: ACNCWTVOJNBNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249575
• PubChem CID: 1188419

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6507049
• LogD (pH = 7.4): 3.6507049
• Log P: 3.6507049
• Molar Refractivity: 94.4745 cm^3
• Polarizability: 36.467915 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds