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

C24H25FN2O4 — CID 1277981

IUPAC(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O4/c25-19-9-7-18(8-10-19)22(28)20-21(17-5-2-1-3-6-17)27(24(30)23(20)29)12-4-11-26-13-15-31-16-14-26/h1-3,5-10,21,28H,4,11-16H2/t21-/m0/s1
InChIKeyIFIJFRGNLFUGPP-NRFANRHFSA-N
MW424.47 g/mol
LogP2.97
Rot. Bonds6

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

(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 1277981) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID1277981
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O4/c25-19-9-7-18(8-10-19)22(28)20-21(17-5-2-1-3-6-17)27(24(30)23(20)29)12-4-11-26-13-15-31-16-14-26/h1-3,5-10,21,28H,4,11-16H2/t21-/m0/s1
InChIKeyIFIJFRGNLFUGPP-NRFANRHFSA-N
XLogP2.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.97
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,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 5447493
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447507
5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3734352
(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-(2-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98377188
(4E,5S)-5-(2-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98377187
4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3676925
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98350732
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4634248
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447511
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1341719

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione (CID 1277981) is (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is IFIJFRGNLFUGPP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25FN2O4/c25-19-9-7-18(8-10-19)22(28)20-21(17-5-2-1-3-6-17)27(24(30)23(20)29)12-4-11-26-13-15-31-16-14-26/h1-3,5-10,21,28H,4,11-16H2/t21-/m0/s1.
What are the key properties of (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 424.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 1277981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).