2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide

C24H19F2N3O4 — CID 166435125

IUPAC2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
SMILESCCc1ccc(C=C(C(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19F2N3O4/c1-2-16-12-11-15(14-22(16)29(32)33)13-17(23(30)27-20-9-5-3-7-18(20)25)24(31)28-21-10-6-4-8-19(21)26/h3-14H,2H2,1H3,(H,27,30)(H,28,31)
InChIKeyZIJHAZKNZXTLRK-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.10
Rot. Bonds7

About 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide

2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide (PubChem CID 166435125) has the molecular formula C24H19F2N3O4 and a molecular weight of 451.43 g/mol. Its IUPAC name is 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide.

Molecular Properties

Compound Name2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
PubChem CID166435125
Molecular FormulaC24H19F2N3O4
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Name2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
SMILESCCc1ccc(C=C(C(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19F2N3O4/c1-2-16-12-11-15(14-22(16)29(32)33)13-17(23(30)27-20-9-5-3-7-18(20)25)24(31)28-21-10-6-4-8-19(21)26/h3-14H,2H2,1H3,(H,27,30)(H,28,31)
InChIKeyZIJHAZKNZXTLRK-UHFFFAOYSA-N
XLogP5.10
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865538
N,N'-bis(2-fluorophenyl)-2-[(3-methoxy-4-propoxyphenyl)methylidene]propanediamide
CID 27131162
N-(2-fluorophenyl)-N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]oxamide
CID 135813990
N,N'-bis(2-fluorophenyl)-2-(quinolin-6-ylmethylidene)propanediamide
CID 55353614
2-[(3,4-difluorophenyl)methylidene]-N,N'-bis(2-methylphenyl)propanediamide
CID 9446874
2-[(2,6-difluorophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
CID 27131160
N-(2-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62166566
4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7948360
N-(2-fluorophenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 135821567
N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide
CID 16959669
N,N'-bis(2-fluorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide
CID 4810053
N'-(2-chloro-5-nitrophenyl)-N-(2-fluorophenyl)oxamide
CID 108513456

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide?
The IUPAC name of 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide (CID 166435125) is 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide.
What is the SMILES notation for 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide?
The canonical SMILES for 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide is CCc1ccc(C=C(C(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide?
The InChIKey is ZIJHAZKNZXTLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O4/c1-2-16-12-11-15(14-22(16)29(32)33)13-17(23(30)27-20-9-5-3-7-18(20)25)24(31)28-21-10-6-4-8-19(21)26/h3-14H,2H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide?
2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide has a molecular weight of 451.43 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide is sourced from PubChem (CID 166435125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).