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

C24H19FN2O4 — CID 108628795

IUPAC(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2cccnc2)cc1
InChIInChI=1S/C24H19FN2O4/c1-2-31-19-10-8-15(9-11-19)22(28)20-21(16-5-4-12-26-14-16)27(24(30)23(20)29)18-7-3-6-17(25)13-18/h3-14,21,28H,2H2,1H3/b22-20+
InChIKeyDGBWFMLPMRQVGC-LSDHQDQOSA-N
MW418.42 g/mol
LogP4.25
Rot. Bonds5

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

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108628795) has the molecular formula C24H19FN2O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108628795
Molecular FormulaC24H19FN2O4
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2cccnc2)cc1
InChIInChI=1S/C24H19FN2O4/c1-2-31-19-10-8-15(9-11-19)22(28)20-21(16-5-4-12-26-14-16)27(24(30)23(20)29)18-7-3-6-17(25)13-18/h3-14,21,28H,2H2,1H3/b22-20+
InChIKeyDGBWFMLPMRQVGC-LSDHQDQOSA-N
XLogP4.25
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.25
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)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628882
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590736
(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590726
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590764
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629490
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591519
(5R)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272235
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630009
propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673323
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5346688
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122926

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108628795) is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2cccnc2)cc1.
What is the InChIKey of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is DGBWFMLPMRQVGC-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H19FN2O4/c1-2-31-19-10-8-15(9-11-19)22(28)20-21(16-5-4-12-26-14-16)27(24(30)23(20)29)18-7-3-6-17(25)13-18/h3-14,21,28H,2H2,1H3/b22-20+.
What are the key properties of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 418.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108628795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).