ethyl 4-[(7-ethoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase ID: 181579
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C20H18O6/c1-3-23-15-9-10-16-17(11-15)25-12-18(19(16)21)26-14-7-5-13(6-8-14)20(22)24-4-2/h5-12H,3-4H2,1-2H3
• InChIKey: ZQXWAEVCESJOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237489
• PubChem CID: 1761692

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7859304
• LogD (pH = 7.4): 3.7859304
• Log P: 3.7859304
• Molar Refractivity: 95.5011 cm^3
• Polarizability: 36.515163 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