2-{[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

• ChemBase ID: 212500
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: C\1(=C\c2oc(cc2)C)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(o1)C)/C2=O
• InChI: InChI=1S/C16H12O6/c1-9-2-3-11(21-9)7-14-16(19)12-5-4-10(6-13(12)22-14)20-8-15(17)18/h2-7H,8H2,1H3,(H,17,18)/b14-7-
• InChIKey: FIVNRIAUHSJYBC-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164268410
• PubChem CID: 6532949

CALCULATED PROPERTIES

• Acid pKa: 2.7620513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89128697
• LogD (pH = 7.4): -1.7145063
• Log P: 1.7823943
• Molar Refractivity: 77.1347 cm^3
• Polarizability: 28.863207 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds