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

• ChemBase ID: 200254
• Molecular Formular: C24H16O6
• Molecular Mass: 400.38024
• Monoisotopic Mass: 400.09468823
• SMILES: C\1(=C\c2c(C)cccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: O=C1/C(=C/c2ccccc2C)/Oc2c1ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H16O6/c1-14-4-2-3-5-15(14)10-22-23(25)18-8-7-17(12-20(18)30-22)29-24(26)16-6-9-19-21(11-16)28-13-27-19/h2-12H,13H2,1H3/b22-10-
• InChIKey: FZWUOWIWMCXDQF-YVNNLAQVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256164
• PubChem CID: 1757235

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.000365
• LogD (pH = 7.4): 5.000365
• Log P: 5.000365
• Molar Refractivity: 109.6573 cm^3
• Polarizability: 41.656075 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds