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

C25H18ClF2NO3 — CID 126842870

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2cccc(F)c2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF2NO3/c26-18-9-7-16(8-10-18)23(30)21-22(17-4-2-6-20(28)14-17)29(25(32)24(21)31)12-11-15-3-1-5-19(27)13-15/h1-10,13-14,22,30H,11-12H2/b23-21+
InChIKeyQBKWHZRHXOWGMP-XTQSDGFTSA-N
MW453.87 g/mol
LogP5.28
Rot. Bonds5

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione (PubChem CID 126842870) has the molecular formula C25H18ClF2NO3 and a molecular weight of 453.87 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione
PubChem CID126842870
Molecular FormulaC25H18ClF2NO3
Molecular Weight453.87 g/mol
Exact Mass453.09
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2cccc(F)c2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF2NO3/c26-18-9-7-16(8-10-18)23(30)21-22(17-4-2-6-20(28)14-17)29(25(32)24(21)31)12-11-15-3-1-5-19(27)13-15/h1-10,13-14,22,30H,11-12H2/b23-21+
InChIKeyQBKWHZRHXOWGMP-XTQSDGFTSA-N
XLogP5.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione (CID 126842870) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2cccc(F)c2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is QBKWHZRHXOWGMP-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18ClF2NO3/c26-18-9-7-16(8-10-18)23(30)21-22(17-4-2-6-20(28)14-17)29(25(32)24(21)31)12-11-15-3-1-5-19(27)13-15/h1-10,13-14,22,30H,11-12H2/b23-21+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 453.87 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 126842870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).