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

• ChemBase ID: 200026
• Molecular Formular: C26H22O8
• Molecular Mass: 462.44808
• Monoisotopic Mass: 462.13146766
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(c1OC)OC)/C2=O
• InChI: InChI=1S/C26H22O8/c1-29-19-11-8-16(13-22(19)31-3)26(28)33-17-9-10-18-21(14-17)34-23(24(18)27)12-15-6-5-7-20(30-2)25(15)32-4/h5-14H,1-4H3/b23-12-
• InChIKey: CYBXKMDXKNUWTD-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255936
• PubChem CID: 1804778

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: 47.524628 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