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    CAS 15462-91-6

    PharmaCompass
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    2D Structure
    Also known as: 15462-91-6, 3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one, 3-[2-(3,4-dimethoxy-benzoyl)-4,5-dimethoxy-phenyl]-pentan-2-one, C22h26o6, Einecs 239-479-8, Benzophenone, 2-(1-ethylacetonyl)-3',4,4',5-tetramethoxy-
    Molecular Formula
    C22H26O6
    Molecular Weight
    386.4  g/mol
    InChI Key
    ZWUMDFWFKWDFBI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one
    2.1.2 InChI
    InChI=1S/C22H26O6/c1-7-15(13(2)23)16-11-20(27-5)21(28-6)12-17(16)22(24)14-8-9-18(25-3)19(10-14)26-4/h8-12,15H,7H2,1-6H3
    2.1.3 InChI Key
    ZWUMDFWFKWDFBI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C1=CC(=C(C=C1C(=O)C2=CC(=C(C=C2)OC)OC)OC)OC)C(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 15462-91-6

    2. 3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one

    3. 3-[2-(3,4-dimethoxy-benzoyl)-4,5-dimethoxy-phenyl]-pentan-2-one

    4. C22h26o6

    5. Einecs 239-479-8

    6. Benzophenone, 2-(1-ethylacetonyl)-3',4,4',5-tetramethoxy-

    7. Zwumdfwfkwdfbi-uhfffaoysa-n

    8. Schembl4282581

    9. Dtxsid40935029

    10. Akos015998814

    11. Ns00052516

    12. A13248

    13. 3-[2-(3,4-dimethoxy-benzoyl)-4,5-dimethoxy-phenyl] -pentan-2-one

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 386.4 g/mol
    Molecular Formula C22H26O6
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area71.1
    Heavy Atom Count28
    Formal Charge0
    Complexity521
    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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