methyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 209514
• Molecular Formular: C19H14O7
• Molecular Mass: 354.31026
• Monoisotopic Mass: 354.07395279
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C19H14O7/c1-22-18(20)9-23-12-3-4-13-15(8-12)26-17(19(13)21)7-11-2-5-14-16(6-11)25-10-24-14/h2-8H,9-10H2,1H3/b17-7-
• InChIKey: LFPLQTXYFGEAIH-IDUWFGFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164265424
• PubChem CID: 1786805

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.291714
• LogD (pH = 7.4): 2.291714
• Log P: 2.291714
• Molar Refractivity: 90.1301 cm^3
• Polarizability: 34.76858 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds