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Molecule
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
Identifiers
CAS Registry Number
125971-96-2
SMILES
CC(C)C(=O)C(C(O)=Nc1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1
InChI Key
SNPBHOICIJUUFB-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[2-(4-Fluorophenyl)-2-Oxo-1-Phenylethyl]-4-Methyl-3-Oxopentanoic Acid Phenylamide Systematic Name
- Benzenebutanamide, 4-fluoro-α-(2-methyl-1-oxopropyl)-γ-oxo-N,β-diphenyl- Synonym
- 4-Fluoro-α-(2-methyl-1-oxopropyl)-γ-oxo-N,β-diphenylbenzenebutanamide Synonym
- 2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide Synonym
- 2-[2-(4-Fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.48 g/mol | CAS Common Chemistry |
| 417.4800000000001 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 |
| 66.73 Ų | RDKit | |
| LogP | 5.921700000000006 | RDKit |
| 5.9217 | RDKit | |
| Molar Refractivity | 119.41430000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 417.174021848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 417.48 g/mol. Edit any field — others recompute live.
