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

• ChemBase ID: 201331
• Molecular Formular: C26H18O7
• Molecular Mass: 442.41692
• Monoisotopic Mass: 442.10525292
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H18O7/c1-29-20-7-3-2-5-16(20)6-4-8-22-25(27)19-11-10-18(14-23(19)33-22)32-26(28)17-9-12-21-24(13-17)31-15-30-21/h2-14H,15H2,1H3/b6-4+,22-8-
• InChIKey: ODMILIWOBBXECQ-WDJNEDGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257241
• PubChem CID: 1759617

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8564878
• LogD (pH = 7.4): 4.8564878
• Log P: 4.8564878
• Molar Refractivity: 121.3979 cm^3
• Polarizability: 45.860558 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds