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

• ChemBase ID: 201462
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: C\1(=C\c2c(C)cccc2)/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\c1ccccc1C)/C2=O
• InChI: InChI=1S/C26H22O7/c1-15-7-5-6-8-16(15)11-21-24(27)19-10-9-18(14-20(19)33-21)32-26(28)17-12-22(29-2)25(31-4)23(13-17)30-3/h5-14H,1-4H3/b21-11-
• InChIKey: VGPSBIYHUCLHAJ-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257372
• PubChem CID: 1760027

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.904117
• LogD (pH = 7.4): 4.904117
• Log P: 4.904117
• Molar Refractivity: 123.28 cm^3
• Polarizability: 46.752575 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds