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    CAS 154477-54-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 154477-54-0, Methyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate, Methyl 4-(4-chloro-1-oxobutyl)-alfa,alfa-dimethylbenzene acetate, 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propionic acid methyl ester, 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetic acid methyl ester, Schembl1502354
    Molecular Formula
    C15H19ClO3
    Molecular Weight
    282.76  g/mol
    InChI Key
    ULWORPZJUIFPIC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C15H19ClO3/c1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16/h6-9H,4-5,10H2,1-3H3
    2.1.3 InChI Key
    ULWORPZJUIFPIC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC=C(C=C1)C(=O)CCCCl)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 154477-54-0

    2. Methyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate

    3. Methyl 4-(4-chloro-1-oxobutyl)-alfa,alfa-dimethylbenzene Acetate

    4. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propionic Acid Methyl Ester

    5. 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetic Acid Methyl Ester

    6. Schembl1502354

    7. Dtxsid20435032

    8. Mfcd09031254

    9. Zinc21991760

    10. Akos015890024

    11. Ac-8097

    12. Sb33870

    13. As-15325

    14. Am20030050

    15. Cs-0337080

    16. Ft-0655725

    17. H11605

    18. 477m540

    19. A1-15836

    20. Methyl2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate

    21. Methyl 2-(4-(4-chlorobutanoyl)-phenyl)-2-methylpropanoate

    22. Methyl-2-[4-(4-chloro-butyryl-)phenyl]-2-methyl-propanoate

    23. 2-4-(4-chloro-butyryl)-phenyl-2-methyl-propionic Acid Methyl Ester

    24. 4-(4-chloro-1-oxobutyl)-,-dimethylbenzeneacetic Acid Methyl Ester

    25. Methyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylphenylacetate

    26. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propionic Acid, Methyl Ester

    27. 2-[4-(4-chlorobutyryl)-phenyl]-2-methyl-propionic Acid Methyl Ester

    28. 4-(4-chloro-1-oxobutyl)-?,?-dimethylbenzeneacetic Acid Methyl Ester

    29. 4-(4-chloro-1-oxobutyl)- Alpha , Alpha -dimethylbenzeneacetic Acid Methyl Ester

    30. Benzeneacetic Acid, 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethyl-, Methyl Ester

    31. Methyl 2-(4-[4-(4-benzhydryloxy-piperidin-1-yl)-butyryl]-phenyl)-2-methylpropionate

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 282.76 g/mol
    Molecular Formula C15H19ClO3
    XLogP33.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass282.1022722 g/mol
    Monoisotopic Mass282.1022722 g/mol
    Topological Polar Surface Area43.4 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity317
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1