ethyl 4-[(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase ID: 198783
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C19H16O6/c1-3-23-19(22)12-4-7-14(8-5-12)25-18-11(2)24-16-10-13(20)6-9-15(16)17(18)21/h4-10,20H,3H2,1-2H3
• InChIKey: QBAIPIAYUJSVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254693
• PubChem CID: 5417127

CALCULATED PROPERTIES

• Acid pKa: 6.324244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4251103
• LogD (pH = 7.4): 2.409879
• Log P: 3.485301
• Molar Refractivity: 92.0893 cm^3
• Polarizability: 34.609962 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds