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Molecule
Ph 797804
CAS: 586379-66-0 · C22H19BrF2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 586379-66-0
- Molecular Formula
- C22H19BrF2N2O3
- Molecular Mass
- 477.31 g/mol
Identifiers
CAS Registry Number
586379-66-0
SMILES
CN=C(O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChI Key
KCAJXIDMCNPGHZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
Names and Synonyms
- Ph 797804 Common Name
- Benzamide, 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1(2H)-pyridinyl]-N,4-dimethyl- Synonym
- 3-[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1(2H)-pyridinyl]-N,4-dimethylbenzamide Synonym
- 3-Bromo-4-[(2,4-difluorobenzyl)oxy]-1-[5-[(methylamino)carbonyl]-2-methylphenyl]-6-methylpyridin-2(1H)-one Synonym
- PH 797804 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.31 g/mol | CAS Common Chemistry |
| 477.30500000000006 g/mol | RDKit | |
| 477.305 g/mol | RDKit | |
| Canonical SMILES | O=C(NC)C1=CC=C(C(=C1)N2C(=O)C(Br)=C(OCC3=CC=C(F)C=C3F)C=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) | CAS Common Chemistry |
| InChI Key | InChIKey=KCAJXIDMCNPGHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | PH 797804 | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 63.82 Ų | RDKit |
| LogP | 5.008440000000004 | RDKit |
| 5.0084 | RDKit | |
| Molar Refractivity | 114.99280000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 476.054711008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| 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 = 477.31 g/mol. Edit any field — others recompute live.
