(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C25H20F2N2O4 — CID 108630532

IUPAC(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccnc2)cc1
InChIInChI=1S/C25H20F2N2O4/c1-2-12-33-18-8-5-15(6-9-18)23(30)21-22(16-4-3-11-28-14-16)29(25(32)24(21)31)20-10-7-17(26)13-19(20)27/h3-11,13-14,22,30H,2,12H2,1H3/b23-21+
InChIKeyGGUCWFIHWDGFKV-XTQSDGFTSA-N
MW450.44 g/mol
LogP4.77
Rot. Bonds6

About (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630532) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108630532
Molecular FormulaC25H20F2N2O4
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccnc2)cc1
InChIInChI=1S/C25H20F2N2O4/c1-2-12-33-18-8-5-15(6-9-18)23(30)21-22(16-4-3-11-28-14-16)29(25(32)24(21)31)20-10-7-17(26)13-19(20)27/h3-11,13-14,22,30H,2,12H2,1H3/b23-21+
InChIKeyGGUCWFIHWDGFKV-XTQSDGFTSA-N
XLogP4.77
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.77
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-(2,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630492
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630184
(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630527
(4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591893
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628795
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630447
propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673498
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591022
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7081829
(4Z)-1-(2,4-difluorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630510
4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108673585
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630550

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630532) is (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccnc2)cc1.
What is the InChIKey of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is GGUCWFIHWDGFKV-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c1-2-12-33-18-8-5-15(6-9-18)23(30)21-22(16-4-3-11-28-14-16)29(25(32)24(21)31)20-10-7-17(26)13-19(20)27/h3-11,13-14,22,30H,2,12H2,1H3/b23-21+.
What are the key properties of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 450.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).