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

• ChemBase ID: 198582
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OC(C(=O)OCC)C)cc2
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)/C2=O)C
• InChI: InChI=1S/C23H22O6/c1-4-27-23(25)15(2)28-17-12-13-18-21(14-17)29-20(22(18)24)11-7-9-16-8-5-6-10-19(16)26-3/h5-15H,4H2,1-3H3/b9-7+,20-11-
• InChIKey: BVBVJMNQRSOASL-STHZRTOGSA-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}propanoate
• IUPAC Traditional name: ethyl 2-{[(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164254492
• PubChem CID: 6525674

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.963597
• LogD (pH = 7.4): 3.963597
• Log P: 3.963597
• Molar Refractivity: 110.3875 cm^3
• Polarizability: 41.887817 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