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

• ChemBase ID: 200034
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H22O7/c1-12(2)22(24)28-14-6-7-15-16(11-14)29-17(20(15)23)8-13-9-18(25-3)21(27-5)19(10-13)26-4/h6-12H,1-5H3/b17-8-
• InChIKey: OFBJXDSKTCUORF-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255944
• PubChem CID: 1804795

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5800436
• LogD (pH = 7.4): 3.5800436
• Log P: 3.5800436
• Molar Refractivity: 106.7697 cm^3
• Polarizability: 40.967896 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