ethyl 3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl carbonate

• ChemBase ID: 202073
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)OCC)cc2)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H18O6/c1-4-24-20(22)26-15-9-10-16-17(11-15)25-12(2)18(19(16)21)13-5-7-14(23-3)8-6-13/h5-11H,4H2,1-3H3
• InChIKey: UQLWFMUCNWPHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl carbonate
• IUPAC Traditional name: ethyl 3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl carbonate

Database IDs

• PubChem SID: 164257983
• PubChem CID: 1522966

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.96533
• LogD (pH = 7.4): 3.96533
• Log P: 3.96533
• Molar Refractivity: 95.5271 cm^3
• Polarizability: 36.603554 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds