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 | C27H21N3O |
| Molecular Weight | 403.48 g/mol |
| Exact Mass | 403.1685 Da |
| InChI |
InChI=1S/C27H21N3O/c1-4-10-20(11-5-1)19-28-25-17-23(21-12-6-2-7-13-21)16-24(18-25)27-29-26(30-31-27)22-14-8-3-9-15-22/h1-18,28H,19H2
|
| InChIKey |
OTNKFQPXPWYHOF-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)CNC2=CC(=CC(=C2)C3=NC(=NO3)C4=CC=CC=C4)C5=CC=CC=C5
|
| Number of Atoms | 52 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 24 |
| XLogP | 5.1 |
