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

C23H22ClFN2O4 — CID 3431710

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)C(c2cccc(F)c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O4/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(25)14-16)27(23(30)22(19)29)9-8-26-10-12-31-13-11-26/h1-7,14,20,28H,8-13H2
InChIKeyLZOCGVFNTKVOSD-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.23
Rot. Bonds5

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

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 3431710) has the molecular formula C23H22ClFN2O4 and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID3431710
Molecular FormulaC23H22ClFN2O4
Molecular Weight444.89 g/mol
Exact Mass444.13
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)C(c2cccc(F)c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O4/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(25)14-16)27(23(30)22(19)29)9-8-26-10-12-31-13-11-26/h1-7,14,20,28H,8-13H2
InChIKeyLZOCGVFNTKVOSD-UHFFFAOYSA-N
XLogP3.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.23
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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 5389470
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1496411
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6000524
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2907722
5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3250627
(4Z)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6071154
4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3676925
(4E)-5-(3-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6170597
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1388019
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1277981
4-[(E)-[2-(3-chlorophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6269339
(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277198

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 3431710) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCOCC2)C(c2cccc(F)c2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is LZOCGVFNTKVOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O4/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(25)14-16)27(23(30)22(19)29)9-8-26-10-12-31-13-11-26/h1-7,14,20,28H,8-13H2.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 444.89 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3431710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).