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

• ChemBase ID: 192765
• Molecular Formular: C17H12O6
• Molecular Mass: 312.27358
• Monoisotopic Mass: 312.0633881
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C17H12O6/c1-21-17(20)10-2-5-12(6-3-10)23-15-9-22-14-8-11(18)4-7-13(14)16(15)19/h2-9,18H,1H3
• InChIKey: AOEGZILUCAJRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248675
• PubChem CID: 5400220

CALCULATED PROPERTIES

• Acid pKa: 6.3330674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8673599
• LogD (pH = 7.4): 1.8584005
• Log P: 2.9264205
• Molar Refractivity: 81.5216 cm^3
• Polarizability: 30.94366 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