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    CAS 4803-74-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 4803-74-1, 5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1h-inden-1-one, (2e)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3h-inden-1-one, 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone (donepezil impurity), 1h-inden-1-one,2,3-dihydro-5,6-dimethoxy-2-(4-pyridinylmethylene)-, 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone
    Molecular Formula
    C17H15NO3
    Molecular Weight
    281.30  g/mol
    InChI Key
    SUVQWDLUAIFZKM-NTUHNPAUSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
    2.1.2 InChI
    InChI=1S/C17H15NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h3-7,9-10H,8H2,1-2H3/b13-7+
    2.1.3 InChI Key
    SUVQWDLUAIFZKM-NTUHNPAUSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C2C(=C1)CC(=CC3=CC=NC=C3)C2=O)OC
    2.1.5 Isomeric SMILES
    COC1=C(C=C2C(=C1)C/C(=C\C3=CC=NC=C3)/C2=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 4803-74-1

    2. 5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1h-inden-1-one

    3. (2e)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3h-inden-1-one

    4. 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone (donepezil Impurity)

    5. 1h-inden-1-one,2,3-dihydro-5,6-dimethoxy-2-(4-pyridinylmethylene)-

    6. 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone

    7. Mfcd08458868

    8. 5,6-dimethoxy-2-[(4-pyridyl)methylene]-1-indanone

    9. 5,6-dimethoxy-2-[(4-pyridyl)methylene]indan-1-one

    10. Dtxsid30468795

    11. Act04783

    12. Zinc22001732

    13. Akos015889314

    14. Ac-4723

    15. As-12616

    16. Cs-0150560

    17. P16891

    18. 803d741

    19. Q-100520

    20. 5,6-dimethoxy-2-(pyridine-4-yl)methylene-indan-1-o Ne

    21. (2e)-5,6-dimethoxy-2,3-dihydro-2-(4-pyridinylmethylene)-1h-indene-1-one

    22. (2e)-5,6-dimethoxy-2-[(pyridin-4-yl)methylidene]-2,3-dihydro-1h-inden-1-one

    23. (e)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)- 2,3-dihydro-1h-inden-1-one

    24. (e)-5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1h-inden-1-one

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 281.30 g/mol
    Molecular Formula C17H15NO3
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass281.10519334 g/mol
    Monoisotopic Mass281.10519334 g/mol
    Topological Polar Surface Area48.4 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity414
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1