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

C26H30FN2O4+ — CID 4115737

IUPAC4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C26H29FN2O4/c1-17-4-5-18(2)21(16-17)24(30)22-23(19-6-8-20(27)9-7-19)29(26(32)25(22)31)11-3-10-28-12-14-33-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/p+1
InChIKeyILXWGSLNNQVHKV-UHFFFAOYSA-O
MW453.53 g/mol
LogP2.17
Rot. Bonds6

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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4115737) has the molecular formula C26H30FN2O4+ and a molecular weight of 453.53 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID4115737
Molecular FormulaC26H30FN2O4+
Molecular Weight453.53 g/mol
Exact Mass453.22
IUPAC Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C26H29FN2O4/c1-17-4-5-18(2)21(16-17)24(30)22-23(19-6-8-20(27)9-7-19)29(26(32)25(22)31)11-3-10-28-12-14-33-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/p+1
InChIKeyILXWGSLNNQVHKV-UHFFFAOYSA-O
XLogP2.17
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
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

(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 6964477
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756148
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115577
4-(2,5-dimethylbenzoyl)-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4120453
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6123125
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6123179
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6122970
(4E)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6123172
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4758320
[4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4916623
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6971518

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione (CID 4115737) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(F)cc2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is ILXWGSLNNQVHKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29FN2O4/c1-17-4-5-18(2)21(16-17)24(30)22-23(19-6-8-20(27)9-7-19)29(26(32)25(22)31)11-3-10-28-12-14-33-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/p+1.
What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione?
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 453.53 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4115737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).