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Details

Stereochemistry ACHIRAL
Molecular Formula C23H21ClO3
Molecular Weight 380.864
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of O-METHYL ATOVAQUONE

SMILES

COC1=C([C@H]2CC[C@@H](CC2)C3=CC=C(Cl)C=C3)C(=O)C4=C(C=CC=C4)C1=O

InChI

InChIKey=LHZIOFDLSVYSFT-KOMQPUFPSA-N
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-

HIDE SMILES / InChI

Molecular Formula C23H21ClO3
Molecular Weight 380.864
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 21:11:15 UTC 2023
Edited
by admin
on Thu Jul 06 21:11:15 UTC 2023
Record UNII
CJ80ZA89HA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
O-METHYL ATOVAQUONE
Common Name English
2-(TRANS-4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-METHOXY-1,4-NAPHTHALENEDIONE
Systematic Name English
O-METHYL ATOVAQUONE [USP IMPURITY]
Common Name English
TRANS-2-(4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-METHOXY-1,4-NAPHTHOQUINONE
Systematic Name English
1,4-NAPHTHALENEDIONE, 2-(4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-METHOXY-, TRANS-
Systematic Name English
Code System Code Type Description
FDA UNII
CJ80ZA89HA
Created by admin on Thu Jul 06 21:11:15 UTC 2023 , Edited by admin on Thu Jul 06 21:11:15 UTC 2023
PRIMARY
CAS
129700-41-0
Created by admin on Thu Jul 06 21:11:15 UTC 2023 , Edited by admin on Thu Jul 06 21:11:15 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP