ethyl 3-[4-methyl-2-oxo-7-(2-oxo-2-phenylethoxy)-2H-chromen-3-yl]propanoate

• ChemBase ID: 192898
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C23H22O6/c1-3-27-22(25)12-11-19-15(2)18-10-9-17(13-21(18)29-23(19)26)28-14-20(24)16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: DPYDGUSNGHWZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4-methyl-2-oxo-7-(2-oxo-2-phenylethoxy)-2H-chromen-3-yl]propanoate
• IUPAC Traditional name: ethyl 3-[4-methyl-2-oxo-7-(2-oxo-2-phenylethoxy)chromen-3-yl]propanoate

Database IDs

• PubChem SID: 164248808
• PubChem CID: 1784629

CALCULATED PROPERTIES

• Acid pKa: 16.68728
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6244533
• LogD (pH = 7.4): 3.6244533
• Log P: 3.6244533
• Molar Refractivity: 106.9377 cm^3
• Polarizability: 41.52617 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds