5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C24H24BrFN2O4 — CID 3734352

IUPAC5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(Br)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C24H24BrFN2O4/c25-18-6-2-16(3-7-18)21-20(22(29)17-4-8-19(26)9-5-17)23(30)24(31)28(21)11-1-10-27-12-14-32-15-13-27/h2-9,21,29H,1,10-15H2
InChIKeyOFJSVHMJJSEQDB-UHFFFAOYSA-N
MW503.37 g/mol
LogP3.73
Rot. Bonds6

About 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3734352) has the molecular formula C24H24BrFN2O4 and a molecular weight of 503.37 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID3734352
Molecular FormulaC24H24BrFN2O4
Molecular Weight503.37 g/mol
Exact Mass502.09
IUPAC Name5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(Br)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C24H24BrFN2O4/c25-18-6-2-16(3-7-18)21-20(22(29)17-4-8-19(26)9-5-17)23(30)24(31)28(21)11-1-10-27-12-14-32-15-13-27/h2-9,21,29H,1,10-15H2
InChIKeyOFJSVHMJJSEQDB-UHFFFAOYSA-N
XLogP3.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 53.73
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

(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1277981
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5162779
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447507
(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98166274
(5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28699171
methyl 4-[(2S)-3-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28699025
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98350732
4-[(E)-[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6260246
(5S)-5-(4-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98128038
5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3250627
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811844
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375449

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 3734352) is 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)C(c2ccc(Br)cc2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is OFJSVHMJJSEQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN2O4/c25-18-6-2-16(3-7-18)21-20(22(29)17-4-8-19(26)9-5-17)23(30)24(31)28(21)11-1-10-27-12-14-32-15-13-27/h2-9,21,29H,1,10-15H2.
What are the key properties of 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 503.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3734352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).