Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation
Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov and Andrey N. Maslivets
Beilstein J. Org. Chem. 2024, 20, 2208–2216.
https://doi.org/10.3762/bjoc.20.188
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C25H18N4O |
| Molecular Weight | 390.44 g/mol |
| Exact Mass | 390.1481 Da |
| InChI |
InChI=1S/C25H18N4O/c1-3-8-18(9-4-1)20-14-21(16-23(15-20)27-22-12-7-13-26-17-22)25-28-24(29-30-25)19-10-5-2-6-11-19/h1-17,27H
|
| InChIKey |
LUVMWTRIHJENQQ-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=CC(=CC(=C2)NC3=CC=CN=C3)C4=NC(=NO4)C5=CC=CC=C5
|
| Number of Atoms | 48 |
| Number of H-Bond Acceptors | 3 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 30 |
| XLogP | 3.8 |
