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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H17ClF3NO3
Molecular Weight 435.823
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-(4-METHOXYBENZYL)EFAVIRENZ

SMILES

COC1=CC=C(CN2C(=O)O[C@@](C#CC3CC3)(C4=CC(Cl)=CC=C24)C(F)(F)F)C=C1

InChI

InChIKey=BKYROQXKHLSLOS-NRFANRHFSA-N
InChI=1S/C22H17ClF3NO3/c1-29-17-7-4-15(5-8-17)13-27-19-9-6-16(23)12-18(19)21(22(24,25)26,30-20(27)28)11-10-14-2-3-14/h4-9,12,14H,2-3,13H2,1H3/t21-/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H17ClF3NO3
Molecular Weight 435.823
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 14:49:53 UTC 2019
Edited
by admin
on Tue Oct 22 14:49:53 UTC 2019
Record UNII
BB295U888K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-(4-METHOXYBENZYL)EFAVIRENZ
Common Name English
SE-563
Code English
6-CHLORO-4-(CYCLOPROPYLETHYNYL)-1-(4-METHOXYBENZYL)-4-(TRIFLUOROMETHYL)-2H-3,1-BENZOXAZIN-2-ONE, (S)-
Systematic Name English
EFAVIRENZ IMPURITY, N-BENZYLEFAVIRENZ-
Common Name English
EFAVIRENZ IMPURITY D
Common Name English
(S)-6-CHLORO-4-(CYCLOPROPYLETHYNYL)-1-(4-METHOXYBENZYL)-4-(TRIFLUOROMETHYL)-2H-3,1-BENZOXAZIN-2-ONE
Systematic Name English
N-BENZYLEFAVIRENZ [USP]
Common Name English
(-)-N-(4-METHOXYBENZYL)EFAVIRENZ
Common Name English
2H-3,1-BENZOXAZIN-2-ONE, 6-CHLORO-4-(2-CYCLOPROPYLETHYNYL)-1,4-DIHYDRO-1-((4-METHOXYPHENYL)METHYL)-4-(TRIFLUOROMETHYL)-, (4S)-
Systematic Name English
Code System Code Type Description
CAS
174819-21-7
Created by admin on Tue Oct 22 14:49:53 UTC 2019 , Edited by admin on Tue Oct 22 14:49:53 UTC 2019
PRIMARY
PUBCHEM
11112909
Created by admin on Tue Oct 22 14:49:53 UTC 2019 , Edited by admin on Tue Oct 22 14:49:53 UTC 2019
PRIMARY
EPA CompTox
174819-21-7
Created by admin on Tue Oct 22 14:49:53 UTC 2019 , Edited by admin on Tue Oct 22 14:49:53 UTC 2019
PRIMARY
Related Record Type Details
PARENT -> IMPURITY