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 | C32H31N3O |
| Molecular Weight | 473.61 g/mol |
| Exact Mass | 473.2467 Da |
| InChI |
InChI=1S/C32H31N3O/c1-21(2)28-16-11-17-29(22(3)4)30(28)33-27-19-25(23-12-7-5-8-13-23)18-26(20-27)32-34-31(35-36-32)24-14-9-6-10-15-24/h5-22,33H,1-4H3
|
| InChIKey |
YXPBYPHSYRSDQB-UHFFFAOYSA-N
|
| SMILES |
CC(C)C1=CC=CC(=C1NC2=CC(=CC(=C2)C3=NC(=NO3)C4=CC=CC=C4)C5=CC=CC=C5)C(C)C
|
| Number of Atoms | 67 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 30 |
| XLogP | 7.2 |
