The Groebke–Blackburn–Bienaymé reaction in its maturity: innovation and improvements since its 21st birthday (2019–2023)
Cristina Martini, Muhammad Idham Darussalam Mardjan and Andrea Basso
Beilstein J. Org. Chem. 2024, 20, 1839–1879.
https://doi.org/10.3762/bjoc.20.162
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C37H39Cl2N5O3 |
| Molecular Weight | 672.64 g/mol |
| Exact Mass | 671.2430 Da |
| InChI |
InChI=1S/C37H39Cl2N5O3/c1-36(2,3)41-34-32(40-30-20-19-27(39)22-43(30)34)25-11-10-14-29(21-25)47-23-31(45)44(28-12-8-7-9-13-28)33(35(46)42-37(4,5)6)24-15-17-26(38)18-16-24/h7-22,33,41H,23H2,1-6H3,(H,42,46)
|
| InChIKey |
XBHAPBQDXWKBCN-UHFFFAOYSA-N
|
| SMILES |
CC(C)(C)NC1=C(C2=CC=CC(=C2)OCC(=O)N(C3=CC=CC=C3)C(C4=CC=C(C=C4)Cl)C(=O)NC(C)(C)C)N=C5C=CC(=CN51)Cl
|
| Number of Atoms | 86 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 17 |
| XLogP | 5.5 |
