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

• ChemBase ID: 201633
• Molecular Formular: C27H24O9
• Molecular Mass: 492.47406
• Monoisotopic Mass: 492.14203235
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1ccc(cc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H24O9/c1-30-19-9-6-15(10-21(19)31-2)11-22-25(28)18-8-7-17(14-20(18)36-22)35-27(29)16-12-23(32-3)26(34-5)24(13-16)33-4/h6-14H,1-5H3/b22-11-
• InChIKey: PICUSALGGJHSLS-JJFYIABZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257543
• PubChem CID: 1761224

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.0753536
• LogD (pH = 7.4): 4.0753536
• Log P: 4.0753536
• Molar Refractivity: 131.1652 cm^3
• Polarizability: 50.06188 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds