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O-Methyl Atovaquone

CAT: 0572-TRC-M288300-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M288300-100MGSize:100 mg
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CAS Number
129700-41-0
Synonyms
2-[trans-4-(4-Chlorophenyl)cyclohexyl]-3-methoxy-1,4-naphthalenedione; trans-2-[4-(4-Chlorophenyl)cyclohexyl]-3-methoxy-1,4-naphthalenedione; 2-[trans-4-(4-Chlorophenyl)cyclohexyl]-3-methoxynaphthalene-1,4-dione; Atovaquone Imp. D (EP); Trans-2-[4-(4-Chlorophenyl)cyclohexyl]-3-methoxy-1,4-naphthalenedione; 2-((1r,4r)-4-(4-Chlorophenyl)cyclohexyl)-3-methoxynaphthalene-1,4-dione; Atorvastatin EP Impurity D
Hazard Statement
May cause an allergic skin reaction; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
COC1=C([C@@H]2CC[C@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O
Molecular Formula
C23 H21 Cl O3
Molecular Weight
380.86
InChI
InChI=1S/C23H21ClO3/c1-27-23-20(21(25)18-4-2-3-5-19(18)22(23)26)16-8-6-14(7-9-16)15-10-12-17(24)13-11-15/h2-5,10-14,16H,6-9H2,1H3/t14-,16-
Additionnal Information
IUPAC name: 2-[4-(4-chlorophenyl)cyclohexyl]-3-methoxynaphthalene-1,4-dione
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

O-Methyl Atovaquone
CAS Number129700-41-0
PubChem CID19373434
IUPAC Name2-[4-(4-chlorophenyl)cyclohexyl]-3-methoxynaphthalene-1,4-dione
Molecular FormulaC23H21ClO3
Molecular Weight380.9
XLogP6
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity609
SMILES
COC1=C(C(=O)C2=CC=CC=C2C1=O)C3CCC(CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H21ClO3/c1-27-23-20(21(25)18-4-2-3-5-19(18)22(23)26)16-8-6-14(7-9-16)15-10-12-17(24)13-11-15/h2-5,10-14,16H,6-9H2,1H3
InChIKey
LHZIOFDLSVYSFT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of O-Methyl Atovaquone
CAS: 129700-41-0
CID: 19373434
Formula: C23H21ClO3
MW: 380.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.9
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass380.1179222
Monoisotopic Mass380.1179222
Topological Polar Surface Area43.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity609
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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