ethyl 7-hydroxy-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 192570
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(=O)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(O)ccc2c(=O)c1c1ccccc1OC
• InChI: InChI=1S/C19H16O6/c1-3-24-19(22)18-16(12-6-4-5-7-14(12)23-2)17(21)13-9-8-11(20)10-15(13)25-18/h4-10,20H,3H2,1-2H3
• InChIKey: RQGFJUMWWJJAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-hydroxy-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-hydroxy-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164248480
• PubChem CID: 5310803

CALCULATED PROPERTIES

• Acid pKa: 6.4241266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1914914
• LogD (pH = 7.4): 2.2483666
• Log P: 3.2399936
• Molar Refractivity: 91.0073 cm^3
• Polarizability: 34.70543 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds