CAS 136116-84-2

1 2D Structure

2D Structure

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 Formula	C₂₁H₂₃NO₇
Molecular Weight	401.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	12
Exact Mass	401.14745207 g/mol
Monoisotopic Mass	401.14745207 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	567
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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