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

C25H19ClFNO3 — CID 108601285

IUPAC(4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C25H19ClFNO3/c1-14-6-7-15(2)20(12-14)23(29)21-22(16-8-10-18(27)11-9-16)28(25(31)24(21)30)19-5-3-4-17(26)13-19/h3-13,22,29H,1-2H3/b23-21+
InChIKeyBUGOIOBWXMKDCG-XTQSDGFTSA-N
MW435.88 g/mol
LogP5.72
Rot. Bonds3

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

(4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108601285) has the molecular formula C25H19ClFNO3 and a molecular weight of 435.88 g/mol. Its IUPAC name is (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108601285
Molecular FormulaC25H19ClFNO3
Molecular Weight435.88 g/mol
Exact Mass435.10
IUPAC Name(4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C25H19ClFNO3/c1-14-6-7-15(2)20(12-14)23(29)21-22(16-8-10-18(27)11-9-16)28(25(31)24(21)30)19-5-3-4-17(26)13-19/h3-13,22,29H,1-2H3/b23-21+
InChIKeyBUGOIOBWXMKDCG-XTQSDGFTSA-N
XLogP5.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 55.72
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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Related Compounds

(4E)-1-(3,5-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600856
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642236
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616537
(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614286
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642318
(4E)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687365
(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584539
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679330
(4Z)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 5345185
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576995
(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582714
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642247

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108601285) is (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(F)cc2)c1.
What is the InChIKey of (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is BUGOIOBWXMKDCG-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19ClFNO3/c1-14-6-7-15(2)20(12-14)23(29)21-22(16-8-10-18(27)11-9-16)28(25(31)24(21)30)19-5-3-4-17(26)13-19/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 435.88 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108601285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).