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

• ChemBase ID: 199479
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: C\1(=C\c2ccc(cc2)CC)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)CC)/C2=O
• InChI: InChI=1S/C27H24O7/c1-5-16-6-8-17(9-7-16)12-22-25(28)20-11-10-19(15-21(20)34-22)33-27(29)18-13-23(30-2)26(32-4)24(14-18)31-3/h6-15H,5H2,1-4H3/b22-12-
• InChIKey: QAOXAFCWHHVYST-UUYOSTAYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255389
• PubChem CID: 1803626

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.348686
• LogD (pH = 7.4): 5.348686
• Log P: 5.348686
• Molar Refractivity: 127.881 cm^3
• Polarizability: 48.589596 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds