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

• ChemBase ID: 185458
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C18H14O6/c1-22-17(21)10-23-12-7-13(19)18-14(20)9-15(24-16(18)8-12)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
• InChIKey: DQFQSWLRJGZJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241368
• PubChem CID: 5406071

CALCULATED PROPERTIES

• Acid pKa: 8.547224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7796397
• LogD (pH = 7.4): 2.7503855
• Log P: 2.780026
• Molar Refractivity: 86.269 cm^3
• Polarizability: 32.873333 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