ethyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 200146
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)/C2=O
• InChI: InChI=1S/C22H20O6/c1-3-26-21(23)14-27-16-11-12-17-20(13-16)28-19(22(17)24)10-6-8-15-7-4-5-9-18(15)25-2/h4-13H,3,14H2,1-2H3/b8-6+,19-10-
• InChIKey: WQSBNMWAUUTUDN-YZFGBBDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164256056
• PubChem CID: 1805185

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3948328
• LogD (pH = 7.4): 3.3948328
• Log P: 3.3948328
• Molar Refractivity: 105.8936 cm^3
• Polarizability: 40.049313 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds