(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C22H14ClFN2O3 — CID 108591243

IUPAC(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2cccnc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C22H14ClFN2O3/c23-16-11-15(8-9-17(16)24)26-19(14-7-4-10-25-12-14)18(21(28)22(26)29)20(27)13-5-2-1-3-6-13/h1-12,19,27H/b20-18+
InChIKeyYLGYVRPJZCHTIQ-CZIZESTLSA-N
MW408.82 g/mol
LogP4.50
Rot. Bonds3

About (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591243) has the molecular formula C22H14ClFN2O3 and a molecular weight of 408.82 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591243
Molecular FormulaC22H14ClFN2O3
Molecular Weight408.82 g/mol
Exact Mass408.07
IUPAC Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2cccnc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C22H14ClFN2O3/c23-16-11-15(8-9-17(16)24)26-19(14-7-4-10-25-12-14)18(21(28)22(26)29)20(27)13-5-2-1-3-6-13/h1-12,19,27H/b20-18+
InChIKeyYLGYVRPJZCHTIQ-CZIZESTLSA-N
XLogP4.50
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 54.50
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)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591292
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629883
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593278
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591256
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629140
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345808
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630615
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630492
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591819
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628882
(5R)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1037254
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591243) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2cccnc2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is YLGYVRPJZCHTIQ-CZIZESTLSA-N. The full InChI is InChI=1S/C22H14ClFN2O3/c23-16-11-15(8-9-17(16)24)26-19(14-7-4-10-25-12-14)18(21(28)22(26)29)20(27)13-5-2-1-3-6-13/h1-12,19,27H/b20-18+.
What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 408.82 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).