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Molecule
Pleconaril
CAS: 153168-05-9 · C18H18F3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 153168-05-9
- Molecular Formula
- C18H18F3N3O3
- Molecular Mass
- 381.35 g/mol
Identifiers
CAS Registry Number
153168-05-9
SMILES
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChI Key
KQOXLKOJHVFTRN-UHFFFAOYSA-N
InChI
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
Names and Synonyms
- Pleconaril Synonym
- 1,2,4-Oxadiazole, 3-[3,5-dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)- Synonym
- 3-[3,5-Dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole Synonym
- Win 63843 Synonym
- VP 63843 Synonym
- Pleconaril Synonym
- Picovir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.35 g/mol | CAS Common Chemistry |
| 381.35400000000004 g/mol | RDKit | |
| 381.354 g/mol | RDKit | |
| 383.37 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NC(=NO1)C=2C=C(C(OCCCC=3ON=C(C3)C)=C(C2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQOXLKOJHVFTRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pleconaril | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.18 Ų | RDKit |
| LogP | 4.680260000000004 | RDKit |
| 4.6803 | RDKit | |
| Molar Refractivity | 89.266 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3889 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 381.13002609600005 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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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 = 381.35 g/mol. Edit any field — others recompute live.
