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Atovaquone

C22H19ClO3CAS 95233-18-4366.84 g/mol

Open in Covalent MOL file
OOHClO
AlkeneAryl halideKetone

Properties

Molecular formula
C22H19ClO3
Molar mass
366.84 g/mol
Exact mass
366.1023 Da
Melting point
216–219 °C
logP
5.51Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
Stereocentres
r, rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
95233-18-4
SMILES
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey
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-

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Names and synonyms

13 names · show all
  • 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
  • Mepron
  • Mepron (antipneumocystic)
  • BW 556C-80
  • BW 566C
  • Acuvel
  • Wellvone
  • Meprone
  • Samtirel

Work with Atovaquone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Chloro-3-[trans-4-(4-chlorophenyl)cyclohexyl]-1,4-naphthalenedione153977-22-172 % similar trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-857 % similar 4-(4-Chlorophenyl)cyclohexanecarboxylic acid95233-37-757 % similar 3-(4-Chlorophenyl) glutarate35271-74-043 % similar Baclofen1134-47-038 % similar (S)-Baclofen66514-99-638 % similar (-)-Baclofen69308-37-838 % similar 5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid1141-23-737 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook