methyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 209859
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C20H16O7/c1-11-14(24-9-18(21)23-2)6-4-13-19(22)17(27-20(11)13)8-12-3-5-15-16(7-12)26-10-25-15/h3-8H,9-10H2,1-2H3/b17-8-
• InChIKey: ZGADBSNWHDGQBW-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164265769
• PubChem CID: 1788495

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8051353
• LogD (pH = 7.4): 2.8051353
• Log P: 2.8051353
• Molar Refractivity: 95.1713 cm^3
• Polarizability: 36.52752 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