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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
Names and Synonyms:
Ph 797804
Benzamide, 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1(2H)-pyridinyl]-N,4-dimethyl-
3-[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1(2H)-pyridinyl]-N,4-dimethylbenzamide
3-Bromo-4-[(2,4-difluorobenzyl)oxy]-1-[5-[(methylamino)carbonyl]-2-methylphenyl]-6-methylpyridin-2(1H)-one
PH 797804
Identifiers:
SMILES:
CN=C(O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
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)
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 | 477.31 g/mol | CAS Common Chemistry |
| 477.30500000000006 g/mol | RDKit | |
| 476.054711008 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 |
| 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 |
| Molar Refractivity | 114.99280000000007 | RDKit |
