ethyl 2-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

• ChemBase ID: 202057
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OC(C(=O)OCC)C)cc2
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)O/C(=C\c1cccc(c1OC)OC)/C2=O)C
• InChI: InChI=1S/C22H22O7/c1-5-27-22(24)13(2)28-15-9-10-16-18(12-15)29-19(20(16)23)11-14-7-6-8-17(25-3)21(14)26-4/h6-13H,5H2,1-4H3/b19-11-
• InChIKey: KPEAYAPUFVLCFZ-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC Traditional name: ethyl 2-{[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164257967
• PubChem CID: 6271923

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2787101
• LogD (pH = 7.4): 3.2787101
• Log P: 3.2787101
• Molar Refractivity: 106.5321 cm^3
• Polarizability: 40.98901 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds