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

• ChemBase ID: 198662
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: C\1(=C\c2ccc(cc2)CC)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: CCc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18O6/c1-2-15-3-5-16(6-4-15)11-23-24(26)19-9-8-18(13-21(19)31-23)30-25(27)17-7-10-20-22(12-17)29-14-28-20/h3-13H,2,14H2,1H3/b23-11-
• InChIKey: SVKDLTNRWTYXFS-KSEXSDGBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254572
• PubChem CID: 1753108

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.4449334
• LogD (pH = 7.4): 5.4449334
• Log P: 5.4449334
• Molar Refractivity: 114.2583 cm^3
• Polarizability: 43.493397 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