ethyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate

• ChemBase ID: 180923
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C19H16O6/c1-2-23-18(22)11-24-13-8-14(20)19-15(21)10-16(25-17(19)9-13)12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3
• InChIKey: MBPIOQSSXQCACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: ethyl 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164236833
• PubChem CID: 5391731

CALCULATED PROPERTIES

• Acid pKa: 8.547224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1364477
• LogD (pH = 7.4): 3.1071935
• Log P: 3.136834
• Molar Refractivity: 91.0176 cm^3
• Polarizability: 34.707684 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds