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

C18H15FN2O4 — CID 110276904

IUPAC(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccccn2)cc1F
InChIInChI=1S/C18H15FN2O4/c1-21-15(12-5-3-4-8-20-12)14(17(23)18(21)24)16(22)10-6-7-13(25-2)11(19)9-10/h3-9,15,22H,1-2H3/b16-14+
InChIKeyJKMZLBQEGNDZDO-JQIJEIRASA-N
MW342.33 g/mol
LogP2.28
Rot. Bonds3

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

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 110276904) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID110276904
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccccn2)cc1F
InChIInChI=1S/C18H15FN2O4/c1-21-15(12-5-3-4-8-20-12)14(17(23)18(21)24)16(22)10-6-7-13(25-2)11(19)9-10/h3-9,15,22H,1-2H3/b16-14+
InChIKeyJKMZLBQEGNDZDO-JQIJEIRASA-N
XLogP2.28
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 110277017
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 110276942
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626170
(4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 110276895
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626866
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 661885
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625823
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626937
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628362
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625775
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625127
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 110276904) is (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(C)C2c2ccccn2)cc1F.
What is the InChIKey of (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is JKMZLBQEGNDZDO-JQIJEIRASA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-21-15(12-5-3-4-8-20-12)14(17(23)18(21)24)16(22)10-6-7-13(25-2)11(19)9-10/h3-9,15,22H,1-2H3/b16-14+.
What are the key properties of (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 342.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 110276904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).