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

C24H23Cl2FN2O4 — CID 98328247

IUPAC(4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C24H23Cl2FN2O4/c25-16-4-7-18(19(26)14-16)21-20(22(30)15-2-5-17(27)6-3-15)23(31)24(32)29(21)9-1-8-28-10-12-33-13-11-28/h2-7,14,21,30H,1,8-13H2/b22-20+/t21-/m1/s1
InChIKeyRKMXHCKHXNINTG-JBCNATCCSA-N
MW493.36 g/mol
LogP4.28
Rot. Bonds6

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

(4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98328247) has the molecular formula C24H23Cl2FN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is (4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID98328247
Molecular FormulaC24H23Cl2FN2O4
Molecular Weight493.36 g/mol
Exact Mass492.10
IUPAC Name(4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C24H23Cl2FN2O4/c25-16-4-7-18(19(26)14-16)21-20(22(30)15-2-5-17(27)6-3-15)23(31)24(32)29(21)9-1-8-28-10-12-33-13-11-28/h2-7,14,21,30H,1,8-13H2/b22-20+/t21-/m1/s1
InChIKeyRKMXHCKHXNINTG-JBCNATCCSA-N
XLogP4.28
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.28
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

5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3413721
(5S)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1332222
(5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1496506
(4E,5S)-5-(2-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98377187
(4E,5R)-5-(2-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98377188
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811895
(4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98321069
(4E)-5-(2,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6133321
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1277981
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28557699
(5R)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1330460
(4Z)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6313112

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 98328247) is (4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccc(F)cc1.
What is the InChIKey of (4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is RKMXHCKHXNINTG-JBCNATCCSA-N. The full InChI is InChI=1S/C24H23Cl2FN2O4/c25-16-4-7-18(19(26)14-16)21-20(22(30)15-2-5-17(27)6-3-15)23(31)24(32)29(21)9-1-8-28-10-12-33-13-11-28/h2-7,14,21,30H,1,8-13H2/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 493.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98328247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).