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

• ChemBase ID: 195704
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C18H14O6/c1-2-22-18(21)11-3-6-13(7-4-11)24-16-10-23-15-9-12(19)5-8-14(15)17(16)20/h3-10,19H,2H2,1H3
• InChIKey: LMNOXBUFIHGLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251614
• PubChem CID: 5409964

CALCULATED PROPERTIES

• Acid pKa: 6.3330674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2241678
• LogD (pH = 7.4): 2.2152085
• Log P: 3.2832284
• Molar Refractivity: 86.2702 cm^3
• Polarizability: 32.776276 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