(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 198586
• Molecular Formular: C26H20O6
• Molecular Mass: 428.4334
• Monoisotopic Mass: 428.12598836
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: O=C1/C(=C/c2ccc(cc2)C(C)C)/Oc2c1ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H20O6/c1-15(2)17-5-3-16(4-6-17)11-24-25(27)20-9-8-19(13-22(20)32-24)31-26(28)18-7-10-21-23(12-18)30-14-29-21/h3-13,15H,14H2,1-2H3/b24-11-
• InChIKey: XTIVEQPQNORNQN-MYKKPKGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164254496
• PubChem CID: 1752871

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.731952
• LogD (pH = 7.4): 5.731952
• Log P: 5.731952
• Molar Refractivity: 118.8069 cm^3
• Polarizability: 45.33185 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