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

• ChemBase ID: 208982
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C19H14O6/c1-10-14(24-11(2)20)6-4-13-18(21)17(25-19(10)13)8-12-3-5-15-16(7-12)23-9-22-15/h3-8H,9H2,1-2H3/b17-8-
• InChIKey: NIYQTDYBNNFHIP-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264892
• PubChem CID: 1808090

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.94619
• LogD (pH = 7.4): 2.94619
• Log P: 2.94619
• Molar Refractivity: 88.9868 cm^3
• Polarizability: 33.96438 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds