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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Schembl12462730, Db-377042, 1884263-19-7
    Molecular Formula
    C23H21ClO5
    Molecular Weight
    412.9  g/mol
    InChI Key
    VWSVIHMZILESMM-UHFFFAOYSA-N
    CAS 1884263-19-7
    1 2D Structure

    CAS 1884263-19-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
    2.1.2 InChI
    InChI=1S/C23H21ClO5/c1-26-19-8-3-16(4-9-19)14-28-21-12-7-18(13-25)22(24)23(21)29-15-17-5-10-20(27-2)11-6-17/h3-13H,14-15H2,1-2H3
    2.1.3 InChI Key
    VWSVIHMZILESMM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)COC2=C(C(=C(C=C2)C=O)Cl)OCC3=CC=C(C=C3)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl12462730

    2. Db-377042

    3. 1884263-19-7

    2.3 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 412.9 g/mol
    Molecular Formula C23H21ClO5
    XLogP34.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area54
    Heavy Atom Count29
    Formal Charge0
    Complexity474
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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