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    CAS 136116-84-2

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    CAS 136116-84-2
    Also known as: 136116-84-2, Methanetricarboxylic acid, (5-benzoyl-1h-pyrrol-2-yl)-, triethyl ester, 2-benzoylpyrrole methanetricarboxylic acid 1,1,1-triethyl ester, (5-benzoyl-1h-pyrrol-2-yl)methanetricarboxylic acid triethyl ester, Triethyl(5-benzoylpyrrol-2-yl)methanetricarboxylate, Dtxsid60454085
    Molecular Formula
    C21H23NO7
    Molecular Weight
    401.4  g/mol
    InChI Key
    OCRWZUNHMLTTST-UHFFFAOYSA-N
    1 2D Structure

    CAS 136116-84-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    triethyl (5-benzoyl-1H-pyrrol-2-yl)methanetricarboxylate
    2.1.2 InChI
    InChI=1S/C21H23NO7/c1-4-27-18(24)21(19(25)28-5-2,20(26)29-6-3)16-13-12-15(22-16)17(23)14-10-8-7-9-11-14/h7-13,22H,4-6H2,1-3H3
    2.1.3 InChI Key
    OCRWZUNHMLTTST-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(C1=CC=C(N1)C(=O)C2=CC=CC=C2)(C(=O)OCC)C(=O)OCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 136116-84-2

    2. Methanetricarboxylic Acid, (5-benzoyl-1h-pyrrol-2-yl)-, Triethyl Ester

    3. 2-benzoylpyrrole Methanetricarboxylic Acid 1,1,1-triethyl Ester

    4. (5-benzoyl-1h-pyrrol-2-yl)methanetricarboxylic Acid Triethyl Ester

    5. Triethyl(5-benzoylpyrrol-2-yl)methanetricarboxylate

    6. Dtxsid60454085

    7. Zinc77272235

    8. Akos022180942

    9. Ft-0662491

    10. Triethyl (5-benzoylpyrrol-2-yl)-methanetricarboxylate

    11. 5-benzoyl-1h-pyrrol-2-ylmethanetricarboxylic Acid Triethyl Ester

    12. Methanetricarboxylic Acid,(5-benzoyl-1h-pyrrol-2-yl)-,triethyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 401.4 g/mol
    Molecular Formula C21H23NO7
    XLogP33.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count12
    Exact Mass401.14745207 g/mol
    Monoisotopic Mass401.14745207 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity567
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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