(4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C20H23N5O6 — CID 19159274

IUPAC(4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2
InChIInChI=1S/C20H23N5O6/c1-11-17-14(6-5-7-16(17)31-18(11)19(26)21-20(2,3)4)23-22-13-9-8-12(24(27)28)10-15(13)25(29)30/h8-10,22H,5-7H2,1-4H3,(H,21,26)/b23-14+
InChIKeyMSAIPIRMBXBZMH-OEAKJJBVSA-N
MW429.43 g/mol
LogP4.09
Rot. Bonds5

About (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159274) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19159274
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name(4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2
InChIInChI=1S/C20H23N5O6/c1-11-17-14(6-5-7-16(17)31-18(11)19(26)21-20(2,3)4)23-22-13-9-8-12(24(27)28)10-15(13)25(29)30/h8-10,22H,5-7H2,1-4H3,(H,21,26)/b23-14+
InChIKeyMSAIPIRMBXBZMH-OEAKJJBVSA-N
XLogP4.09
TPSA152.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159299
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159294
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159350
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19159362
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159340
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159287
methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
CID 19159265
(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159383
potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159209
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129
(4E)-N-cyclohexyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159138
(4E)-3-methyl-N-[(4-methylphenyl)methyl]-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159092

Frequently Asked Questions

What is the IUPAC name of (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159274) is (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(C)(C)C)oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2.
What is the InChIKey of (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is MSAIPIRMBXBZMH-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-11-17-14(6-5-7-16(17)31-18(11)19(26)21-20(2,3)4)23-22-13-9-8-12(24(27)28)10-15(13)25(29)30/h8-10,22H,5-7H2,1-4H3,(H,21,26)/b23-14+.
What are the key properties of (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).