7-(acetyloxy)-3-(4-ethoxyphenoxy)-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 180579
• Molecular Formular: C21H18O8
• Molecular Mass: 398.36282
• Monoisotopic Mass: 398.10016754
• SMILES: c12c(=O)c(coc1cc(cc2OC(=O)C)OC(=O)C)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1coc2c(c1=O)c(OC(=O)C)cc(c2)OC(=O)C
• InChI: InChI=1S/C21H18O8/c1-4-25-14-5-7-15(8-6-14)29-19-11-26-17-9-16(27-12(2)22)10-18(28-13(3)23)20(17)21(19)24/h5-11H,4H2,1-3H3
• InChIKey: QKIBMGRZICKUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-3-(4-ethoxyphenoxy)-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-3-(4-ethoxyphenoxy)-4-oxochromen-5-yl acetate

Database IDs

• PubChem SID: 164236489
• PubChem CID: 1747436

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6401672
• LogD (pH = 7.4): 2.6401672
• Log P: 2.6401672
• Molar Refractivity: 100.992 cm^3
• Polarizability: 39.17382 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds