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Atovaquone
CAS: 95233-18-4 | C22H19ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95233-18-4
Molecular Formula:
C22H19ClO3
Molecular Mass:
366.84 g/mol
Names and Synonyms:
Atovaquone
1,4-Naphthalenedione, 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-
1,4-Naphthalenedione, 2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-, trans-
2-[trans-4-(4-Chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthalenedione
566C80
566C
Atovaquone
Mepron
Mepron (antipneumocystic)
BW 556C-80
BW 566C
Acuvel
Wellvone
Meprone
Samtirel
Identifiers:
SMILES:
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChI:
InChI=1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
Key Properties
Melting Point
216-219 °C
CAS Common Chemistry
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 | 366.84 g/mol | CAS Common Chemistry |
| 366.84400000000016 g/mol | RDKit | |
| 366.102272148 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(C(=O)C=2C=CC=CC12)C3CCC(C4=CC=C(Cl)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=KUCQYCKVKVOKAY-CTYIDZIINA-N | CAS Common Chemistry |
| Melting Point | 216-219 °C | CAS Common Chemistry |
| Name | Atovaquone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 5.505100000000004 | RDKit |
| Molar Refractivity | 100.90880000000003 | RDKit |
