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

C24H21FN4O5 — CID 19158929

IUPAC(4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2F)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C24H21FN4O5/c1-14-22-19(27-28-21(30)13-15-9-11-16(12-10-15)29(32)33)7-4-8-20(22)34-23(14)24(31)26-18-6-3-2-5-17(18)25/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,26,31)(H,28,30)/b27-19+
InChIKeyLZZXEVLVVGTEIU-ZXVVBBHZSA-N
MW464.45 g/mol
LogP4.29
Rot. Bonds6

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

(4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19158929) has the molecular formula C24H21FN4O5 and a molecular weight of 464.45 g/mol. Its IUPAC name is (4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19158929
Molecular FormulaC24H21FN4O5
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Name(4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2F)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C24H21FN4O5/c1-14-22-19(27-28-21(30)13-15-9-11-16(12-10-15)29(32)33)7-4-8-20(22)34-23(14)24(31)26-18-6-3-2-5-17(18)25/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,26,31)(H,28,30)/b27-19+
InChIKeyLZZXEVLVVGTEIU-ZXVVBBHZSA-N
XLogP4.29
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.29
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-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158942
N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
CID 19158986
(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159047
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
(4E)-3-methyl-N-(3-methylbutyl)-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159065
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)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160271
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157157
(4E)-N-benzyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159140
(4E)-3-methyl-N-(6-methyl-2-pyridinyl)-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160068
(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160053

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19158929) is (4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2F)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of (4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is LZZXEVLVVGTEIU-ZXVVBBHZSA-N. The full InChI is InChI=1S/C24H21FN4O5/c1-14-22-19(27-28-21(30)13-15-9-11-16(12-10-15)29(32)33)7-4-8-20(22)34-23(14)24(31)26-18-6-3-2-5-17(18)25/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,26,31)(H,28,30)/b27-19+.
What are the key properties of (4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19158929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).