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    CAS 179162-55-1

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 179162-55-1, Benzoic acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-, 4-[5-(4-pentyloxyphenyl)isoxazol-3-yl]benzoic acid, 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid, 4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoic acid, Micafungin impurity 3
    Molecular Formula
    C21H21NO4
    Molecular Weight
    351.4  g/mol
    InChI Key
    PDTXSIGPZDVVIX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
    2.1.2 InChI
    InChI=1S/C21H21NO4/c1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)24/h5-12,14H,2-4,13H2,1H3,(H,23,24)
    2.1.3 InChI Key
    PDTXSIGPZDVVIX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 179162-55-1

    2. Benzoic Acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-

    3. 4-[5-(4-pentyloxyphenyl)isoxazol-3-yl]benzoic Acid

    4. 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic Acid

    5. 4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoic Acid

    6. Micafungin Impurity 3

    7. Schembl2353533

    8. Mfcd20267356

    9. Zinc79047850

    10. Akos025395935

    11. Ds-8489

    12. Sb18167

    13. Db-113097

    14. Am20090710

    15. Cs-0160970

    16. F52834

    17. A924886

    18. A1-01692

    19. 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoicacid

    20. 4-[5-(4-n-pentyloxyphenyl)isoxazol-3-yl]benzoic Acid

    21. 4-[5-(4-pentyloxyphenyl)isoxazole-3-yl]benzoic Acid

    22. 4-(5-{4-[(pent-1-yl)oxy]phenyl}isoxazol-3-yl)benzoic Acid

    23. 4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic Acid

    24. 4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzoic Acid, 3-(4-carboxyphenyl)-5-[4-(pentyloxy)phenyl]-1,2-oxazole

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 351.4 g/mol
    Molecular Formula C21H21NO4
    XLogP35
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass351.14705815 g/mol
    Monoisotopic Mass351.14705815 g/mol
    Topological Polar Surface Area72.6 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity428
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1