(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 199441
• Molecular Formular: C25H16O6
• Molecular Mass: 412.39094
• Monoisotopic Mass: 412.09468823
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: O=C1/C(=C/C=C/c2ccccc2)/Oc2c1ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H16O6/c26-24-19-11-10-18(30-25(27)17-9-12-20-23(13-17)29-15-28-20)14-22(19)31-21(24)8-4-7-16-5-2-1-3-6-16/h1-14H,15H2/b7-4+,21-8-
• InChIKey: RFXCCLKEWUQNCI-KACMKLLYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255351
• PubChem CID: 1755419

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0141587
• LogD (pH = 7.4): 5.0141587
• Log P: 5.0141587
• Molar Refractivity: 114.9347 cm^3
• Polarizability: 43.331215 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds