Back to Search
Molecule
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
Identifiers
CAS Registry Number
95233-18-4
SMILES
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChI Key
KUCQYCKVKVOKAY-CTYIDZIINA-N
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-
Names and Synonyms
- Atovaquone Common Name
- 1,4-Naphthalenedione, 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy- Synonym
- 1,4-Naphthalenedione, 2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-, trans- Synonym
- 2-[trans-4-(4-Chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthalenedione Synonym
- 566C80 Synonym
- 566C Synonym
- Atovaquone Synonym
- Mepron Synonym
- Mepron (antipneumocystic) Synonym
- BW 556C-80 Synonym
- BW 566C Synonym
- Acuvel Synonym
- Wellvone Synonym
- Meprone Synonym
- Samtirel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.84 g/mol | CAS Common Chemistry |
| 366.84400000000016 g/mol | RDKit | |
| 366.844 g/mol | RDKit | |
| 366.841 g/mol | chempirical lib | |
| 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 |
| 5.5051 | RDKit | |
| Molar Refractivity | 100.90880000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 366.102272148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 366.84 g/mol. Edit any field — others recompute live.
