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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

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Chemical structure C<sub>28</sub>H<sub>22</sub>N<sub>2</sub>O

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Extracted from

Scheme 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₈H₂₂N₂O
Molecular Weight	402.49 g/mol
Exact Mass	402.1732 Da
InChI	InChI=1S/C28H22N2O/c1-4-10-21(11-5-1)19-29-26-17-24(22-12-6-2-7-13-22)16-25(18-26)28-30-20-27(31-28)23-14-8-3-9-15-23/h1-18,20,29H,19H2
InChIKey	IYVNAVMDKRPIKT-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)CNC2=CC(=CC(=C2)C3=CC=CC=C3)C4=NC=C(C5=CC=CC=C5)O4
Number of Atoms	53
Number of H-Bond Acceptors	3
Number of H-Bond Donors	1
Atoms in the Largest π-System	24
XLogP	4.7

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