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    Chemistry

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    Also known as: 953805-24-8, 953805-22-6, Schembl5127804
    Molecular Formula
    C36H35F2NO4
    Molecular Weight
    583.7  g/mol
    InChI Key
    KSLIHWCGHANRRN-UHFFFAOYSA-N
    CAS 953805-22-6
    1 2D Structure

    CAS 953805-22-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-fluorophenyl)-3-[2-[2-(4-fluorophenyl)-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
    2.1.2 InChI
    InChI=1S/C36H35F2NO4/c1-35(2)23-42-36(43-24-35,27-10-12-28(37)13-11-27)21-20-32-33(39(34(32)40)30-16-14-29(38)15-17-30)26-8-18-31(19-9-26)41-22-25-6-4-3-5-7-25/h3-19,32-33H,20-24H2,1-2H3
    2.1.3 InChI Key
    KSLIHWCGHANRRN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1(COC(OC1)(CCC2C(N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)OCC5=CC=CC=C5)C6=CC=C(C=C6)F)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 953805-24-8

    2. 953805-22-6

    3. Schembl5127804

    2.3 Create Date
    2012-12-01
    3 Chemical and Physical Properties
    Molecular Weight 583.7 g/mol
    Molecular Formula C36H35F2NO4
    XLogP37
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area48
    Heavy Atom Count43
    Formal Charge0
    Complexity891
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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