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    943311-78-2 manufacturers and suppliers on PharmaCompass

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    943311-78-2

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    943311-78-2
    Also known as: 943311-78-2, 4-(4-bromo-3-(((tetrahydro-2h-pyran-2-yl)oxy)methyl)phenoxy)benzonitrile, Ec 807-693-6, 4-[4-bromo-3-(oxan-2-yloxymethyl)phenoxy]benzonitrile, Benzonitrile, 4-[4-bromo-3-[[(tetrahydro-2h-pyran-2-yl)oxy]methyl]phenoxy]-, 4-[4-bromo-3-[[(tetrahydro-2h-pyran-2-yl)oxy]methyl]phenoxy]benzonitrile
    Molecular Formula
    C19H18BrNO3
    Molecular Weight
    388.3  g/mol
    InChI Key
    FSRXMCXXMADZQL-UHFFFAOYSA-N
    1 2D Structure

    943311-78-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-bromo-3-(oxan-2-yloxymethyl)phenoxy]benzonitrile
    2.1.2 InChI
    InChI=1S/C19H18BrNO3/c20-18-9-8-17(24-16-6-4-14(12-21)5-7-16)11-15(18)13-23-19-3-1-2-10-22-19/h4-9,11,19H,1-3,10,13H2
    2.1.3 InChI Key
    FSRXMCXXMADZQL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CCOC(C1)OCC2=C(C=CC(=C2)OC3=CC=C(C=C3)C#N)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 943311-78-2

    2. 4-(4-bromo-3-(((tetrahydro-2h-pyran-2-yl)oxy)methyl)phenoxy)benzonitrile

    3. Ec 807-693-6

    4. 4-[4-bromo-3-(oxan-2-yloxymethyl)phenoxy]benzonitrile

    5. Benzonitrile, 4-[4-bromo-3-[[(tetrahydro-2h-pyran-2-yl)oxy]methyl]phenoxy]-

    6. 4-[4-bromo-3-[[(tetrahydro-2h-pyran-2-yl)oxy]methyl]phenoxy]benzonitrile

    7. Schembl21239438

    8. Dtxsid101149062

    9. A858024

    10. 4-{4-bromo-3-[(oxan-2-yloxy)methyl]phenoxy}benzonitrile

    2.3 Create Date
    2017-12-18
    3 Chemical and Physical Properties
    Molecular Weight 388.3 g/mol
    Molecular Formula C19H18BrNO3
    XLogP34.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area51.5
    Heavy Atom Count24
    Formal Charge0
    Complexity430
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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