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    SHP-627

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Ft011, 1001288-58-9, Ft-011, Shp-627, Ft-11, C6v7zu2npr
    Molecular Formula
    C20H17NO5
    Molecular Weight
    351.4  g/mol
    InChI Key
    UIWZIDIJCUEOMT-PKNBQFBNSA-N
    FDA UNII
    C6V7ZU2NPR
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzoic acid
    2.1.2 InChI
    InChI=1S/C20H17NO5/c1-3-12-26-17-10-8-14(13-18(17)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h1,4-11,13H,12H2,2H3,(H,21,22)(H,23,24)/b11-9+
    2.1.3 InChI Key
    UIWZIDIJCUEOMT-PKNBQFBNSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=CC(=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OCC#C
    2.1.5 Isomeric SMILES
    COC1=C(C=CC(=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OCC#C
    2.2 Other Identifiers
    2.2.1 UNII
    C6V7ZU2NPR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ft011

    2.3.2 Depositor-Supplied Synonyms

    1. Ft011

    2. 1001288-58-9

    3. Ft-011

    4. Shp-627

    5. Ft-11

    6. C6v7zu2npr

    7. 2-(3-methoxy-4-propargyloxycinnamoyl)aminobenzoic Acid

    8. 2-(((2e)-3-(3-methoxy-4-(2-propyn-1-yloxy)phenyl)-1-oxo-2-propen-1-yl)amino)benzoic Acid

    9. Benzoic Acid, 2-(((2e)-3-(3-methoxy-4-(2-propyn-1-yloxy)phenyl)-1-oxo-2-propen-1-yl)amino)-

    10. Benzoic Acid, 2-[[(2e)-3-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-

    11. Unii-c6v7zu2npr

    12. Schembl1590608

    13. Schembl1590611

    14. Chembl1075834

    15. Bqb28858

    16. Zinc49050436

    17. Cs-5842

    18. Ac-35521

    19. Hy-100495

    20. N17095

    21. (e)-2-[[3-(3-methoxy-4-(prop-2-ynyloxy)phenyl)-1-oxo-2-propenyl]amino]benzoic Acid

    22. 2-[[(e)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzoic Acid

    2.4 Create Date
    2008-01-22
    3 Chemical and Physical Properties
    Molecular Weight 351.4 g/mol
    Molecular Formula C20H17NO5
    XLogP33.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass351.11067264 g/mol
    Monoisotopic Mass351.11067264 g/mol
    Topological Polar Surface Area84.9 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity564
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1