(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide

C18H13F3N2O5 — CID 8865538

IUPAC(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O5/c1-10(24)12(8-11-6-7-16(25)15(9-11)23(27)28)17(26)22-14-5-3-2-4-13(14)18(19,20)21/h2-9,25H,1H3,(H,22,26)/b12-8+
InChIKeyPEHJOPZZQMEBFN-XYOKQWHBSA-N
MW394.31 g/mol
LogP3.93
Rot. Bonds5

About (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide

(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 8865538) has the molecular formula C18H13F3N2O5 and a molecular weight of 394.31 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID8865538
Molecular FormulaC18H13F3N2O5
Molecular Weight394.31 g/mol
Exact Mass394.08
IUPAC Name(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O5/c1-10(24)12(8-11-6-7-16(25)15(9-11)23(27)28)17(26)22-14-5-3-2-4-13(14)18(19,20)21/h2-9,25H,1H3,(H,22,26)/b12-8+
InChIKeyPEHJOPZZQMEBFN-XYOKQWHBSA-N
XLogP3.93
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-4-[(E)-[[2-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135622227
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865341
(2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865458
(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865392
2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
CID 166435125
(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865261
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 9187496
(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005741
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
N-(2-fluorophenyl)-N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]oxamide
CID 135813990
N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 135813958
1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 157365653

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide (CID 8865538) is (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide is CC(=O)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is PEHJOPZZQMEBFN-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H13F3N2O5/c1-10(24)12(8-11-6-7-16(25)15(9-11)23(27)28)17(26)22-14-5-3-2-4-13(14)18(19,20)21/h2-9,25H,1H3,(H,22,26)/b12-8+.
What are the key properties of (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 394.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 8865538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).