ethyl 4-{[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxo-4H-chromen-3-yl]oxy}benzoate

• ChemBase ID: 201398
• Molecular Formular: C23H22O8
• Molecular Mass: 426.41598
• Monoisotopic Mass: 426.13146766
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)OCC)C
• InChI: InChI=1S/C23H22O8/c1-4-27-20(24)13-29-17-10-11-18-19(12-17)30-14(3)22(21(18)25)31-16-8-6-15(7-9-16)23(26)28-5-2/h6-12H,4-5,13H2,1-3H3
• InChIKey: SBVWZEMMBAXVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257308
• PubChem CID: 1759794

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6118803
• LogD (pH = 7.4): 3.6118803
• Log P: 3.6118803
• Molar Refractivity: 112.1739 cm^3
• Polarizability: 42.846714 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds