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Home> Encyclopedia > Hot Product Listed M   > MCULE-5959978691
344262-53-9 structure

MCULE-5959978691

Iupac Name:3-[[3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyanilino]methylidene]-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CAS No.:344262-53-9
Molecular Weight:513.901
Molecular Formula:C26H19ClF3N3O3 (isomer)
Names and Identifiers
Synonyms

3-[(3-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}anilino)methylene]-1,6,7,11b-tetrahydro-2h-pyrido[2,1-a]isoquinoline-2,4(3h)-dione 3-[[3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyanilino]methylidene]-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione 3-{[(3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]methylidene}-1h,6h,7h,11bh-pyrido[2,1-a]isoquinoline-2,4-dione AC1MXB1Z KS-00003CLS

Inchi
InChI=1S/C26H19ClF3N3O3/c27-21-10-16(26(28,29)30)13-32-24(21)36-18-6-3-5-17(11-18)31-14-20-23(34)12-22-19-7-2-1-4-15(19)8-9-33(22)25(20)35/h1-7,10-11,13-14,22,31H,8-9,12H2
InChkey
MPHAROUPOPYWJJ-UHFFFAOYSA-N
Canonical Smiles
C1CN2C(CC(=O)C(=CNC3=CC(=CC=C3)OC4=C(C=C(C=N4)C(F)(F)F)Cl)C2=O)C5=CC=CC=C51
Computational chemical data
  • Molecular Weight:513.901g/mol
  • Molecular Formula:C26H19ClF3N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:513.107
  • Monoisotopic Mass:513.107
  • Complexity:869
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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