ethyl 4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase ID: 198614
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C20H18O6/c1-4-24-20(22)13-5-7-14(8-6-13)26-19-12(2)25-17-11-15(23-3)9-10-16(17)18(19)21/h5-11H,4H2,1-3H3
• InChIKey: BXCWZNQTYWMCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC Traditional name: ethyl 4-[(7-methoxy-2-methyl-4-oxochromen-3-yl)oxy]benzoate

Database IDs

• PubChem SID: 164254524
• PubChem CID: 1752953

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.631195
• LogD (pH = 7.4): 3.631195
• Log P: 3.631195
• Molar Refractivity: 96.5716 cm^3
• Polarizability: 36.51506 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