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

• ChemBase ID: 200894
• Molecular Formular: C26H22O8
• Molecular Mass: 462.44808
• Monoisotopic Mass: 462.13146766
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1)cc2
• Canonical SMILES: COc1c(OC)ccc(c1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H22O8/c1-29-19-8-6-5-7-18(19)26(28)33-16-10-11-17-21(14-16)34-22(23(17)27)13-15-9-12-20(30-2)25(32-4)24(15)31-3/h5-14H,1-4H3/b22-13-
• InChIKey: AFICCCPDJXNCIX-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256804
• PubChem CID: 1805878

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2330246
• LogD (pH = 7.4): 4.2330246
• Log P: 4.2330246
• Molar Refractivity: 124.702 cm^3
• Polarizability: 47.526802 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds