(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C21H21FN2O3 — CID 108631361

IUPAC(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1cccnc1
InChIInChI=1S/C21H21FN2O3/c1-3-4-10-24-18(15-6-5-9-23-12-15)17(20(26)21(24)27)19(25)14-7-8-16(22)13(2)11-14/h5-9,11-12,18,25H,3-4,10H2,1-2H3/b19-17-
InChIKeyDAKWGKOIBMEFFC-ZPHPHTNESA-N
MW368.41 g/mol
LogP3.75
Rot. Bonds5

About (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631361) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631361
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1cccnc1
InChIInChI=1S/C21H21FN2O3/c1-3-4-10-24-18(15-6-5-9-23-12-15)17(20(26)21(24)27)19(25)14-7-8-16(22)13(2)11-14/h5-9,11-12,18,25H,3-4,10H2,1-2H3/b19-17-
InChIKeyDAKWGKOIBMEFFC-ZPHPHTNESA-N
XLogP3.75
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.75
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

(4Z)-1-butyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631359
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628704
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641488
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592408
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631466
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631512
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4645063
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631467
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 17038341
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631665
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631447
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40831667

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631361) is (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1cccnc1.
What is the InChIKey of (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is DAKWGKOIBMEFFC-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-3-4-10-24-18(15-6-5-9-23-12-15)17(20(26)21(24)27)19(25)14-7-8-16(22)13(2)11-14/h5-9,11-12,18,25H,3-4,10H2,1-2H3/b19-17-.
What are the key properties of (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 368.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).