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    CAS 141645-23-0

    BUILDING BLOCK

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    2D Structure
    Also known as: 141645-23-0, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone, (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone, 2-butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl)-5-nitrobenzofuran, 2-butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl]-5-nitrobenzofuran, Methanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-
    Molecular Formula
    C30H40N2O5
    Molecular Weight
    508.6  g/mol
    InChI Key
    YIYARJKYRBMMJG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone
    2.1.2 InChI
    InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3
    2.1.3 InChI Key
    YIYARJKYRBMMJG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 141645-23-0

    2. (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone

    3. (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone

    4. 2-butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl)-5-nitrobenzofuran

    5. 2-butyl-3-(4-[3-(dibutylamino)propoxy]benzoyl]-5-nitrobenzofuran

    6. Methanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-

    7. 2-butyl-3-(4-(3-dibutylaminopropoxy)benzoyl)-5-nitrobenzofuran

    8. Ec 444-800-1

    9. Schembl283110

    10. Dtxsid40436748

    11. Bcp09676

    12. Cs-m0183

    13. Mfcd18072491

    14. Zinc38386081

    15. (2-butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone

    16. Akos015901542

    17. Ac-25778

    18. As-73686

    19. Db-063393

    20. Ft-0701541

    21. 645b230

    22. 2-n-butyl-3-[4-(3-dibutylamino-propoxy)benzoyl]-5-nitro-benzofuran

    23. 2-(n-butyl)-3-(4-{3-[di(n-butyl)amino]propoxy}benzoyl)-5-nitrobenzofuran

    24. 2-butyl-5-nitrobenzofuran-3-yl[4-[3-(dibutylamino)propoxy]phenyl]methanone

    25. 2-n-butyl 3-[4-(3-di-n-butylamino-propoxy)benzoyl]-5-nitro Benzofuran

    26. 2-n-butyl-3-[4-(3-di-n-butylamino-propoxy)benzoyl]-5-nitro Benzofuran

    27. (2-butyl-5-nitro-1-benzofuran-3-yl){4-[3-(dibutylamino)propoxy]phenyl}methanone

    28. Dibutyl({3-[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenoxy]propyl})amine

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 508.6 g/mol
    Molecular Formula C30H40N2O5
    XLogP38.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count16
    Exact Mass508.29372238 g/mol
    Monoisotopic Mass508.29372238 g/mol
    Topological Polar Surface Area88.5 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity667
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1