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 | C34H30FN5O4 |
| Molecular Weight | 591.63 g/mol |
| Exact Mass | 591.2282 Da |
| InChI |
InChI=1S/C34H30FN5O4/c35-30-20-28(11-12-31(30)39-13-15-42-16-14-39)40-22-29(43-34(40)41)21-36-27-18-25(23-7-3-1-4-8-23)17-26(19-27)33-37-32(38-44-33)24-9-5-2-6-10-24/h1-12,17-20,29,36H,13-16,21-22H2
|
| InChIKey |
YYJLRKJHFGOEPF-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=CC(=CC(=C2)NCC3CN(C4=CC=C(C(=C4)F)N5CCOCC5)C(=O)O3)C6=NC(=NO6)C7=CC=CC=C7
|
| Number of Atoms | 74 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 24 |
| XLogP | 4.7 |
