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  • AIDS189839,AIDS-189839,3,5-Heptanedione, 4-[6-[2-chloro-4-(2-hydroxyet
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    AIDS189839
    AIDS-189839
    3,5-Heptanedione, 4-[6-[2-chloro-4-(2-hydroxyethoxy)phenoxy]hexyl]-

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight398.92084 [g/mol]
    Molecular FormulaC21H31ClO5
    XLogP4.3
    H-Bond Donor1
    H-Bond Acceptor5
    Rotatable Bond Count15
    Tautomer Count5
    Exact Mass398.186002
    MonoIsotopic Mass398.186002
    Topological Polar Surface Area72.8
    Heavy Atom Count27
    Formal Charge0
    Complexity413
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 4-[6-[2-chloro-4-(2-hydroxyethoxy)phenoxy]hexyl]heptane-3,5-dione
    Canonical SMILES: CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)OCCO)Cl)C(=O)CC
    InChI: InChI=1/C21H31ClO5/c1-3-19(24)17(20(25)4-2)9-7-5-6-8-13-27-21-11-10-16
    (15-18(21)22)26-14-12-23/h10-11,15,17,23H,3-9,12-14H2,1-2H3

    ChemDrug版权识别码:15170517401651203052
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