(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione

C17H13FN2O3 — CID 110277017

IUPAC(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccccn1
InChIInChI=1S/C17H13FN2O3/c1-20-14(12-4-2-3-9-19-12)13(16(22)17(20)23)15(21)10-5-7-11(18)8-6-10/h2-9,14,21H,1H3/b15-13+
InChIKeyJCNUOZOWVKKRBO-FYWRMAATSA-N
MW312.30 g/mol
LogP2.27
Rot. Bonds2

About (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 110277017) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID110277017
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccccn1
InChIInChI=1S/C17H13FN2O3/c1-20-14(12-4-2-3-9-19-12)13(16(22)17(20)23)15(21)10-5-7-11(18)8-6-10/h2-9,14,21H,1H3/b15-13+
InChIKeyJCNUOZOWVKKRBO-FYWRMAATSA-N
XLogP2.27
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 110276904
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628370
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 845548
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628373
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625387
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627059
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 5301564
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625413
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672013
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590372
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723816
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628335

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 110277017) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione is CN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)C1c1ccccn1.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is JCNUOZOWVKKRBO-FYWRMAATSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-20-14(12-4-2-3-9-19-12)13(16(22)17(20)23)15(21)10-5-7-11(18)8-6-10/h2-9,14,21H,1H3/b15-13+.
What are the key properties of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 312.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 110277017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).