(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

• ChemBase ID: 200461
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: C\1(=C\c2ccc(cc2)CC)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: CCc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C26H22O6/c1-4-16-8-10-17(11-9-16)14-23-25(27)19-13-12-18(15-22(19)32-23)31-26(28)24-20(29-2)6-5-7-21(24)30-3/h5-15H,4H2,1-3H3/b23-14-
• InChIKey: PXNVXVSYDJWJDI-UCQKPKSFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256371
• PubChem CID: 1757931

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.506357
• LogD (pH = 7.4): 5.506357
• Log P: 5.506357
• Molar Refractivity: 121.4178 cm^3
• Polarizability: 46.065025 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds