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

• ChemBase ID: 202017
• Molecular Formular: C27H24O9
• Molecular Mass: 492.47406
• Monoisotopic Mass: 492.14203235
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O
• InChI: InChI=1S/C27H24O9/c1-30-19-10-7-16(13-22(19)32-3)27(29)35-17-8-9-18-21(14-17)36-23(24(18)28)12-15-6-11-20(31-2)26(34-5)25(15)33-4/h6-14H,1-5H3/b23-12-
• InChIKey: CZRRZLKCSUPDAT-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257927
• PubChem CID: 1762825

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: 50.063194 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