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(2E)-3-[5-[(1E)-3-(3-Fluorophenyl)-3-Oxo-1-Propen-1-Yl]-1-Methyl-1H-Pyrrol-2-Yl]-N-Hydroxy-2-Propenamide
CAS: 852475-26-4 | C17H15FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
852475-26-4
Molecular Formula:
C17H15FN2O3
Molecular Mass:
314.32 g/mol
Names and Synonyms:
(2E)-3-[5-[(1E)-3-(3-Fluorophenyl)-3-Oxo-1-Propen-1-Yl]-1-Methyl-1H-Pyrrol-2-Yl]-N-Hydroxy-2-Propenamide
2-Propenamide, 3-[5-[(1E)-3-(3-fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl]-N-hydroxy-, (2E)-
(2E)-3-[5-[(1E)-3-(3-Fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl]-N-hydroxy-2-propenamide
MC 1568
(E)-3-(5-((E)-3-(3-Fluorophenyl)-3-oxoprop-1-en-1-yl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide
MJK 001
Identifiers:
SMILES:
Cn1c(/C=C/C(=O)c2cccc(F)c2)ccc1/C=C/C(O)=NO
InChI:
InChI=1S/C17H15FN2O3/c1-20-14(5-6-15(20)8-10-17(22)19-23)7-9-16(21)12-3-2-4-13(18)11-12/h2-11,23H,1H3,(H,19,22)/b9-7+,10-8+
Key Properties
Melting Point
212-215 °C @ Solvent: Acetonitrile, Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.32 g/mol | CAS Common Chemistry |
| 314.31600000000003 g/mol | RDKit | |
| 314.10667056 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(C=CC(=O)C=2C=CC=C(F)C2)N1C)NO | CAS Common Chemistry |
| InChI | InChI=1S/C17H15FN2O3/c1-20-14(5-6-15(20)8-10-17(22)19-23)7-9-16(21)12-3-2-4-13(18)11-12/h2-11,23H,1H3,(H,19,22)/b9-7+,10-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=QQDIFLSJMFDTCQ-FIFLTTCUSA-N | CAS Common Chemistry |
| Melting Point | 212-215 °C @ Solvent: Acetonitrile, Methanol | CAS Common Chemistry |
| Name | (2E)-3-[5-[(1E)-3-(3-Fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl]-N-hydroxy-2-propenamide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.82000000000001 Ų | RDKit |
| LogP | 3.419200000000001 | RDKit |
| Molar Refractivity | 86.06180000000005 | RDKit |
