3-(4-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 181083
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C19H16O6/c1-3-22-13-4-6-14(7-5-13)25-18-11-23-17-10-15(24-12(2)20)8-9-16(17)19(18)21/h4-11H,3H2,1-2H3
• InChIKey: NZYVVEGBHVYVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-ethoxyphenoxy)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164236993
• PubChem CID: 927600

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0329063
• LogD (pH = 7.4): 3.0329063
• Log P: 3.0329063
• Molar Refractivity: 89.8596 cm^3
• Polarizability: 34.68686 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds