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    BUILDING BLOCK

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    Chemistry

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    Also known as: 221221-13-2, Nemonoxacin impurity 23, Schembl116279, Schembl141511, Schembl6233921, Frnsoxcsbzkmhb-uhfffaoysa-n
    Molecular Formula
    C16H17F2NO4
    Molecular Weight
    325.31  g/mol
    InChI Key
    IHYXFDZLRWLNGK-UHFFFAOYSA-N
    CAS 221221-13-2
    1 2D Structure

    CAS 221221-13-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-(cyclopropyliminomethyl)-3-(2,4-difluoro-3-methoxyphenyl)-3-hydroxyprop-2-enoate
    2.1.2 InChI
    InChI=1S/C16H17F2NO4/c1-3-23-16(21)11(8-19-9-4-5-9)14(20)10-6-7-12(17)15(22-2)13(10)18/h6-9,20H,3-5H2,1-2H3
    2.1.3 InChI Key
    IHYXFDZLRWLNGK-UHFFFAOYSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 221221-13-2

    2. Nemonoxacin Impurity 23

    3. Schembl116279

    4. Schembl141511

    5. Schembl6233921

    6. Frnsoxcsbzkmhb-uhfffaoysa-n

    7. Da-35334

    8. (z)-ethyl 3-(cyclopropylamino)-2-(2,4-difluoro-3-methoxybenzoyl)acrylate

    9. 3-cyclopropylamino-2-(2,4-difluoro-3-methoxybenzoyl)-acrylic Acid Ethyl Ester

    2.3 Create Date
    2019-01-23
    3 Chemical and Physical Properties
    Molecular Weight 325.31 g/mol
    Molecular Formula C16H17F2NO4
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area68.1
    Heavy Atom Count23
    Formal Charge0
    Complexity490
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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