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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

CAS 136116-84-2
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

BUILDING BLOCK

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