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Substance Name: 3-Buten-2-one, 3-(5-chloro-2-(2-(diisopropylamino)ethoxy)phenoxy)-4-phenyl-, tartrate, hydrate (1:1:2), (Z)-
RN: 106064-12-4
InChIKey: OCFXOEXGPQJWPO-HNALGXGESA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C24-H30-Cl-N-O3.C4-H6-O6.2H2-O

Molecular Weight

  • 566.043
 
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Names and Synonyms

Synonym

  • (Z)-3-(5-Chloro-2-(2-(diisopropylamino)ethoxy)phenoxy)-4-phenyl-3-buten-2-one tartrate 2H2O

Systematic Name

  • 3-Buten-2-one, 3-(5-chloro-2-(2-(diisopropylamino)ethoxy)phenoxy)-4-phenyl-, tartrate, hydrate (1:1:2), (Z)-

Registry Numbers

CAS Registry Number

  • 106064-12-4

System Generated Number

  • 0106064124

Molecular Formulas

Molecular Formula

  • C24-H30-Cl-N-O3.C4-H6-O6.2H2-O

Molecular Formula Fragments

  • C24-H30-Cl-N-O3
  • C4-H6-O6
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C24H30ClNO3.C4H6O6/c1-17(2)26(18(3)4)13-14-28-22-12-11-21(25)16-24(22)29-23(19(5)27)15-20-9-7-6-8-10-20;5-1(3(7)8)2(6)4(9)10/h6-12,15-18H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/b23-15-;

InChIKey

OCFXOEXGPQJWPO-HNALGXGESA-N

Smiles

c1(c(ccc(c1)Cl)OCCN(C(C)C)C(C)C)O\C(=C/c1ccccc1)C(C)=O.C([C@@H]([C@@H](C(O)=O)O)O)(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 165mg/kg (165mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.