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Cis-Atovaquone

CAT: 0024-sc-503156Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
137732-39-9

Chemical Information

3-(4-(4-Chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione

Atovaquone is a naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has a role as an antifungal agent, an antimalarial, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor, an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor and an EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is a hydroxy-1,4-naphthoquinone and a member of monochlorobenzenes.

CAS Number137732-39-9
PubChem CID74989
IUPAC Name3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione
Molecular FormulaC22H19ClO3
Molecular Weight366.8
XLogP5.2
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity595
SMILES
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/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/h1-4,9-13,15,24H,5-8H2
InChIKey
BSJMWHQBCZFXBR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-(4-Chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione
CAS: 137732-39-9
CID: 74989
Formula: C22H19ClO3
MW: 366.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.8
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass366.1022722
Monoisotopic Mass366.1022722
Topological Polar Surface Area54.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity595
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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