(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 201192
• Molecular Formular: C22H14O7
• Molecular Mass: 390.34236
• Monoisotopic Mass: 390.07395279
• SMILES: C\1(=C\c2oc(cc2)C)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: Cc1ccc(o1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H14O7/c1-12-2-4-14(27-12)10-20-21(23)16-6-5-15(9-18(16)29-20)28-22(24)13-3-7-17-19(8-13)26-11-25-17/h2-10H,11H2,1H3/b20-10-
• InChIKey: QTXMKLANNLPPNC-JMIUGGIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164257102
• PubChem CID: 1759257

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.746751
• LogD (pH = 7.4): 3.746751
• Log P: 3.746751
• Molar Refractivity: 102.1567 cm^3
• Polarizability: 38.57673 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds