(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione

C22H24FN2O5+ — CID 6971418

IUPAC(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O5/c23-16-6-4-15(5-7-16)20(26)18-19(17-3-1-12-30-17)25(22(28)21(18)27)9-2-8-24-10-13-29-14-11-24/h1,3-7,12,19,26H,2,8-11,13-14H2/p+1/b20-18+/t19-/m0/s1
InChIKeyDBKROYIROXBXMS-WOOAAIBNSA-O
MW415.44 g/mol
LogP1.15
Rot. Bonds6

About (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6971418) has the molecular formula C22H24FN2O5+ and a molecular weight of 415.44 g/mol. Its IUPAC name is (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID6971418
Molecular FormulaC22H24FN2O5+
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O5/c23-16-6-4-15(5-7-16)20(26)18-19(17-3-1-12-30-17)25(22(28)21(18)27)9-2-8-24-10-13-29-14-11-24/h1,3-7,12,19,26H,2,8-11,13-14H2/p+1/b20-18+/t19-/m0/s1
InChIKeyDBKROYIROXBXMS-WOOAAIBNSA-O
XLogP1.15
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.15
H-Bond Donors ≤ 52
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

4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756185
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447511
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756148
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656802
[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4033075
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 6964477
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988668
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988667
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1155066
(4E,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447569
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1297946
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608284

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (CID 6971418) is (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCC[NH+]2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(F)cc1.
What is the InChIKey of (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is DBKROYIROXBXMS-WOOAAIBNSA-O. The full InChI is InChI=1S/C22H23FN2O5/c23-16-6-4-15(5-7-16)20(26)18-19(17-3-1-12-30-17)25(22(28)21(18)27)9-2-8-24-10-13-29-14-11-24/h1,3-7,12,19,26H,2,8-11,13-14H2/p+1/b20-18+/t19-/m0/s1.
What are the key properties of (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 415.44 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6971418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).