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

C25H19ClFNO3 — CID 126842884

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)c1
InChIInChI=1S/C25H19ClFNO3/c1-2-15-5-3-8-20(13-15)28-22(17-6-4-7-19(27)14-17)21(24(30)25(28)31)23(29)16-9-11-18(26)12-10-16/h3-14,22,29H,2H2,1H3/b23-21+
InChIKeyHICKXRYUEVXGEE-XTQSDGFTSA-N
MW435.88 g/mol
LogP5.67
Rot. Bonds4

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 126842884) has the molecular formula C25H19ClFNO3 and a molecular weight of 435.88 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID126842884
Molecular FormulaC25H19ClFNO3
Molecular Weight435.88 g/mol
Exact Mass435.10
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)c1
InChIInChI=1S/C25H19ClFNO3/c1-2-15-5-3-8-20(13-15)28-22(17-6-4-7-19(27)14-17)21(24(30)25(28)31)23(29)16-9-11-18(26)12-10-16/h3-14,22,29H,2H2,1H3/b23-21+
InChIKeyHICKXRYUEVXGEE-XTQSDGFTSA-N
XLogP5.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 55.67
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]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione (CID 126842884) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione is CCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is HICKXRYUEVXGEE-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19ClFNO3/c1-2-15-5-3-8-20(13-15)28-22(17-6-4-7-19(27)14-17)21(24(30)25(28)31)23(29)16-9-11-18(26)12-10-16/h3-14,22,29H,2H2,1H3/b23-21+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 435.88 g/mol, XLogP of 5.67, 4 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]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).