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    Chemistry

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    Also known as: 192448-07-0, (s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-en-1-yl isobutyrate, [(2s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate, Schembl14316705, Zinc36407670, Akos037647677
    Molecular Formula
    C16H20F2O3
    Molecular Weight
    298.32  g/mol
    InChI Key
    JACXDHBRMMEIGY-LBPRGKRZSA-N
    CAS 192448-07-0
    1 2D Structure

    CAS 192448-07-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C16H20F2O3/c1-10(2)16(20)21-9-12(8-19)6-11(3)14-5-4-13(17)7-15(14)18/h4-5,7,10,12,19H,3,6,8-9H2,1-2H3/t12-/m0/s1
    2.1.3 InChI Key
    JACXDHBRMMEIGY-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    CC(C)C(=O)OCC(CC(=C)C1=C(C=C(C=C1)F)F)CO
    2.1.5 Isomeric SMILES
    CC(C)C(=O)OC[C@@H](CC(=C)C1=C(C=C(C=C1)F)F)CO
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 192448-07-0

    2. (s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-en-1-yl Isobutyrate

    3. [(2s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate

    4. Schembl14316705

    5. Zinc36407670

    6. Akos037647677

    7. As-74471

    8. Cs-0059726

    9. W16835

    10. (s)-4-(2,4-fluorophenyl)-2-(hydroxy Methyl)pent-4-en-1-yl Isobutyrate

    11. (s)-4-(2,4-fluorophenyl)-2-(hydroxymethyl)pent-4-en-1-ylisobutyrate

    12. (2s)-2-[2-(2,4-difluorophenyl)prop-2-en-1-yl]-3-hydroxypropyl 2-methylpropanoate

    2.3 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 298.32 g/mol
    Molecular Formula C16H20F2O3
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass298.13805082 g/mol
    Monoisotopic Mass298.13805082 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity357
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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