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Home> Hot Product Listed T   > T6895117
94739-24-9 structure

T6895117

Iupac Name:ethyl 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate
CAS No.:94739-24-9
Molecular Weight:287.136
Molecular Formula:C17H21N5O2 (isomer)
Names and Identifiers
Synonyms

MCULE-3234812930 MOLPORT-009-259-885 n-cycloheptyl-2-[(2,5-dimethylphenyl)methanesulfonyl]acetamide Z316915382 ZINC44635879

Inchi
InChI=1S/C13H12Cl2O3/c1-3-18-13(17)10(8(2)16)7-9-5-4-6-11(14)12(9)15/h4-7H,3H2,1-2H3
InChkey
NIBDOTGDRGURII-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C(=CC1=C(C(=CC=C1)Cl)Cl)C(=O)C
Computational chemical data
  • Molecular Weight:287.136g/mol
  • Molecular Formula:C17H21N5O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:286.016
  • Monoisotopic Mass:286.016
  • Complexity:352
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAagmCIyCIAABACI AqDSCAACAAAgBQAIikEAAsgIJDaJMxCCMAAkoAAIqYcAgAAOAAAAIAABAAQAAABAAAIACAAAAAAA AA==
 
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