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    (3E,5E)-1-acryloyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one.

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    2D Structure
    Also known as: B-ap15, 1009817-63-3, Nsc687852, Nsc 687852, Nsc 687852 (b-ap15), (3e,5e)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
    Molecular Formula
    C22H17N3O6
    Molecular Weight
    419.4  g/mol
    InChI Key
    GFARQYQBWJLZMW-JYFOCSDGSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
    2.1.2 InChI
    InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h2-12H,1,13-14H2/b17-11+,18-12+
    2.1.3 InChI Key
    GFARQYQBWJLZMW-JYFOCSDGSA-N
    2.1.4 Canonical SMILES
    C=CC(=O)N1CC(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])C1
    2.1.5 Isomeric SMILES
    C=CC(=O)N1C/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. B-ap15

    2. 1009817-63-3

    3. Nsc687852

    4. Nsc 687852

    5. Nsc 687852 (b-ap15)

    6. (3e,5e)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

    7. Nsc-687852

    8. 4-piperidinone, 3,5-bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propen-1-yl)-, (3e,5e)-

    9. 1-acryloyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one

    10. (3e,5e)-1-acryloyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one.

    11. (3e,5e)-3,5-bis[(4-nitrophenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one

    12. B-ap15(nsc687852)

    13. B-ap-15

    14. Chembl158037

    15. Schembl14798452

    16. Dtxsid30417703

    17. Ex-a697

    18. Zinc5838765

    19. Mfcd26142662

    20. Nsc687852; B-ap15

    21. S4920

    22. Akos024458227

    23. B-ap15: Nsc-687852

    24. Ccg-268877

    25. Ncgc00384206-05

    26. Ac-32697

    27. As-74010

    28. Bp-25402

    29. Hy-13989

    30. F50135

    31. J-690005

    32. 1-acryloyl-3,5-bis[(e)-4-nitrobenzylidene]piperidine-4-one

    33. (3e,5e)-1-acryloyl-3,5-bis(4-nitrobenzylidene)-4-piperidinone

    34. 3,5-bis[(4-nitrophenyl)methylene]-1-(1-oxo-2-propene-1-yl)-4-piperidone

    35. 4-piperidinone,5-bis[(4-nitrophenyl)methylene]- 1-(1-oxo-2-propenyl)-

    36. N-[3-[[2,3-dihydro-2-oxo-3-(1h-pyrrol-2-ylmethylene)-1h-indol-6-yl]amino]-4-methylphenyl]-n'-[2-fluoro-5-(trifluoromethyl)phenyl]ure A

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 419.4 g/mol
    Molecular Formula C22H17N3O6
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass419.11173527 g/mol
    Monoisotopic Mass419.11173527 g/mol
    Topological Polar Surface Area129 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity750
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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