(4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C26H26N4O5 — CID 19158942

IUPAC(4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)CCC3)c1
InChIInChI=1S/C26H26N4O5/c1-15-11-16(2)13-19(12-15)27-26(32)25-17(3)24-21(5-4-6-22(24)35-25)28-29-23(31)14-18-7-9-20(10-8-18)30(33)34/h7-13H,4-6,14H2,1-3H3,(H,27,32)(H,29,31)/b28-21+
InChIKeyZQLGGFTYRODIQW-SGWCAAJKSA-N
MW474.52 g/mol
LogP4.76
Rot. Bonds6

About (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19158942) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19158942
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name(4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)CCC3)c1
InChIInChI=1S/C26H26N4O5/c1-15-11-16(2)13-19(12-15)27-26(32)25-17(3)24-21(5-4-6-22(24)35-25)28-29-23(31)14-18-7-9-20(10-8-18)30(33)34/h7-13H,4-6,14H2,1-3H3,(H,27,32)(H,29,31)/b28-21+
InChIKeyZQLGGFTYRODIQW-SGWCAAJKSA-N
XLogP4.76
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158994
(4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158929
N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
CID 19158986
(4E)-3-methyl-N-(3-methylbutyl)-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159065
(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159047
(4E)-3-methyl-N-[(4-methylphenyl)methyl]-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159092
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129
(4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156497
(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156086
N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
CID 19158958
(4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156489
N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
CID 19158938

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19158942) is (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1cc(C)cc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)CCC3)c1.
What is the InChIKey of (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is ZQLGGFTYRODIQW-SGWCAAJKSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-15-11-16(2)13-19(12-15)27-26(32)25-17(3)24-21(5-4-6-22(24)35-25)28-29-23(31)14-18-7-9-20(10-8-18)30(33)34/h7-13H,4-6,14H2,1-3H3,(H,27,32)(H,29,31)/b28-21+.
What are the key properties of (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19158942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).