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Molecule
4-Methyl-3-Oxo-N-Phenyl-2-(Phenylmethylene)Pentanamide
CAS: 125971-57-5 · C19H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125971-57-5
- Molecular Formula
- C19H19NO2
- Molecular Mass
- 293.37 g/mol
Identifiers
CAS Registry Number
125971-57-5
SMILES
CC(C)C(=O)C(=Cc1ccccc1)C(O)=Nc1ccccc1
InChI Key
SMUFHBOCNIUNPT-UHFFFAOYSA-N
InChI
InChI=1S/C19H19NO2/c1-14(2)18(21)17(13-15-9-5-3-6-10-15)19(22)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,20,22)
Names and Synonyms
- 4-Methyl-3-Oxo-N-Phenyl-2-(Phenylmethylene)Pentanamide Systematic Name
- Pentanamide, 4-methyl-3-oxo-N-phenyl-2-(phenylmethylene)- Synonym
- 4-Methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide Synonym
- 2-Isobutyryl-N-phenyl-3-phenylacrylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.37 g/mol | CAS Common Chemistry |
| 293.366 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C(=CC=2C=CC=CC2)C(=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H19NO2/c1-14(2)18(21)17(13-15-9-5-3-6-10-15)19(22)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=SMUFHBOCNIUNPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-193 °C | CAS Common Chemistry |
| Name | 4-Methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 4.583300000000003 | RDKit |
| 4.5833 | RDKit | |
| Molar Refractivity | 90.42980000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 293.14157884800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 293.37 g/mol. Edit any field — others recompute live.
