(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

C28H24ClFN2O3 — CID 126842866

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(N3CCCCC3)cc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C28H24ClFN2O3/c29-20-9-7-18(8-10-20)26(33)24-25(19-5-4-6-21(30)17-19)32(28(35)27(24)34)23-13-11-22(12-14-23)31-15-2-1-3-16-31/h4-14,17,25,33H,1-3,15-16H2/b26-24+
InChIKeyXRJJMNROLPGJPP-SHHOIMCASA-N
MW490.96 g/mol
LogP6.10
Rot. Bonds4

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 126842866) has the molecular formula C28H24ClFN2O3 and a molecular weight of 490.96 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
PubChem CID126842866
Molecular FormulaC28H24ClFN2O3
Molecular Weight490.96 g/mol
Exact Mass490.15
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(N3CCCCC3)cc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C28H24ClFN2O3/c29-20-9-7-18(8-10-20)26(33)24-25(19-5-4-6-21(30)17-19)32(28(35)27(24)34)23-13-11-22(12-14-23)31-15-2-1-3-16-31/h4-14,17,25,33H,1-3,15-16H2/b26-24+
InChIKeyXRJJMNROLPGJPP-SHHOIMCASA-N
XLogP6.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 126842866) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(N3CCCCC3)cc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XRJJMNROLPGJPP-SHHOIMCASA-N. The full InChI is InChI=1S/C28H24ClFN2O3/c29-20-9-7-18(8-10-20)26(33)24-25(19-5-4-6-21(30)17-19)32(28(35)27(24)34)23-13-11-22(12-14-23)31-15-2-1-3-16-31/h4-14,17,25,33H,1-3,15-16H2/b26-24+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 490.96 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).