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

• ChemBase ID: 200515
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)(C)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C(C)(C)C
• InChI: InChI=1S/C22H22O6/c1-22(2,3)21(24)27-14-7-8-15-17(12-14)28-19(20(15)23)11-13-6-9-16(25-4)18(10-13)26-5/h6-12H,1-5H3/b19-11-
• InChIKey: YYAOTLRTESFDPG-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256425
• PubChem CID: 1758079

CALCULATED PROPERTIES

• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2937293
• LogD (pH = 7.4): 4.2937293
• Log P: 4.2937293
• Molar Refractivity: 104.8075 cm^3
• Polarizability: 40.26803 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds