methyl 4-({[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase ID: 199056
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: C\1(=C\c2oc(cc2)C)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(o1)C)/C2=O
• InChI: InChI=1S/C23H18O6/c1-14-3-8-18(28-14)12-21-22(24)19-10-9-17(11-20(19)29-21)27-13-15-4-6-16(7-5-15)23(25)26-2/h3-12H,13H2,1-2H3/b21-12-
• InChIKey: VDOGGLDENLLZGP-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164254966
• PubChem CID: 1754122

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.032361
• LogD (pH = 7.4): 4.032361
• Log P: 4.032361
• Molar Refractivity: 107.688 cm^3
• Polarizability: 40.44425 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds