Effects of the aldehyde-derived ring substituent on the properties of two new bioinspired trimethoxybenzoylhydrazones: methyl vs nitro groups

Dayanne Martins, Roberta Lamosa, Talis Uelisson da Silva, Carolina B. P. Ligiero, Sérgio de Paula Machado, Daphne S. Cukierman and Nicolás A. Rey

Beilstein J. Org. Chem. 2023, 19, 1713–1727. https://doi.org/10.3762/bjoc.19.125

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Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₇N₃O₇
Molecular Weight	375.33 g/mol
Exact Mass	375.1067 Da
InChI	InChI=1S/C17H17N3O7/c1-25-13-7-11(8-14(26-2)16(13)27-3)17(22)19-18-9-10-5-4-6-12(15(10)21)20(23)24/h4-9,21H,1-3H3,(H,19,22)/b18-9+
InChIKey	TXIPPFBIPIKYIT-GIJQJNRQSA-N
SMILES	COC1=CC(=CC(=C1OC)OC)C(=O)N/N=C/C2=CC=CC(=C2O)[N+](=O)[O-]
Number of Atoms	44
Number of H-Bond Acceptors	7
Number of H-Bond Donors	2
Atoms in the Largest π-System	24
XLogP	2.9

Operator	Resulting query
aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)