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

• ChemBase ID: 218875
• Molecular Formular: C23H14O6
• Molecular Mass: 386.35366
• Monoisotopic Mass: 386.07903817
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: O=C1/C(=C/c2ccc3c(c2)OCO3)/Oc2c1ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C23H14O6/c24-22-17-8-7-16(28-23(25)15-4-2-1-3-5-15)12-19(17)29-21(22)11-14-6-9-18-20(10-14)27-13-26-18/h1-12H,13H2/b21-11-
• InChIKey: TVJNCJMXUHXYLG-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274785
• PubChem CID: 15480866

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4869432
• LogD (pH = 7.4): 4.4869432
• Log P: 4.4869432
• Molar Refractivity: 104.6161 cm^3
• Polarizability: 39.89331 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds