Back to Search
2-[2-(4-Fluorophenyl)-2-Oxo-1-Phenylethyl]-4-Methyl-3-Oxopentanoic Acid Phenylamide
CAS: 125971-96-2 | C26H24FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125971-96-2
Molecular Formula:
C26H24FNO3
Molecular Mass:
417.48 g/mol
Names and Synonyms:
2-[2-(4-Fluorophenyl)-2-Oxo-1-Phenylethyl]-4-Methyl-3-Oxopentanoic Acid Phenylamide
Benzenebutanamide, 4-fluoro-α-(2-methyl-1-oxopropyl)-γ-oxo-N,β-diphenyl-
4-Fluoro-α-(2-methyl-1-oxopropyl)-γ-oxo-N,β-diphenylbenzenebutanamide
2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
Identifiers:
SMILES:
CC(C)C(=O)C(C(O)=Nc1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1
InChI:
InChI=1S/C26H24FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-17,22-23H,1-2H3,(H,28,31)
Key Properties
Melting Point
206-209 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.48 g/mol | CAS Common Chemistry |
| 417.4800000000001 g/mol | RDKit | |
| 417.174021848 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C(C(=O)C(C)C)C(C=2C=CC=CC2)C(=O)C3=CC=C(F)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H24FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-17,22-23H,1-2H3,(H,28,31) | CAS Common Chemistry |
| InChI Key | InChIKey=SNPBHOICIJUUFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-209 °C | CAS Common Chemistry |
| Name | 2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.72999999999999 Ų | RDKit |
| LogP | 5.921700000000006 | RDKit |
| Molar Refractivity | 119.41430000000003 | RDKit |
