Back to Search
Molecule
(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
Identifiers
CAS Registry Number
852475-26-4
SMILES
Cn1c(/C=C/C(=O)c2cccc(F)c2)ccc1/C=C/C(O)=NO
InChI Key
QQDIFLSJMFDTCQ-FIFLTTCUSA-N
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+
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 Systematic Name
- 2-Propenamide, 3-[5-[(1E)-3-(3-fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl]-N-hydroxy-, (2E)- Synonym
- (2E)-3-[5-[(1E)-3-(3-Fluorophenyl)-3-oxo-1-propen-1-yl]-1-methyl-1H-pyrrol-2-yl]-N-hydroxy-2-propenamide Synonym
- MC 1568 Synonym
- (E)-3-(5-((E)-3-(3-Fluorophenyl)-3-oxoprop-1-en-1-yl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide Synonym
- MJK 001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.32 g/mol | CAS Common Chemistry |
| 314.31600000000003 g/mol | RDKit | |
| 314.316 g/mol | RDKit | |
| 315.324 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.82000000000001 Ų | RDKit |
| 74.82 Ų | RDKit | |
| 81.89 Ų | chempirical lib | |
| LogP | 3.419200000000001 | RDKit |
| 3.4192 | RDKit | |
| Molar Refractivity | 86.06180000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| Exact Mass | 314.10667056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 314.32 g/mol. Edit any field — others recompute live.
