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 | C33H30N4O2 |
| Molecular Weight | 514.62 g/mol |
| Exact Mass | 514.2369 Da |
| InChI |
InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
|
| InChIKey |
RMMXLENWKUUMAY-UHFFFAOYSA-N
|
| SMILES |
CCCC1=NC2=C(C=C(C=C2C)C3=NC4=C(C=CC=C4)N3C)N1CC5=CC=C(C=C5)C6=C(C=CC=C6)C(=O)O
|
| Number of Atoms | 69 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 18 |
| XLogP | 5.0 |
