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

C25H19ClFNO4 — CID 126842865

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(CCO)cc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFNO4/c26-18-8-6-16(7-9-18)23(30)21-22(17-2-1-3-19(27)14-17)28(25(32)24(21)31)20-10-4-15(5-11-20)12-13-29/h1-11,14,22,29-30H,12-13H2/b23-21+
InChIKeyPOHXDLVFUGMFPQ-XTQSDGFTSA-N
MW451.88 g/mol
LogP4.64
Rot. Bonds5

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 126842865) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID126842865
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(CCO)cc2)C(c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFNO4/c26-18-8-6-16(7-9-18)23(30)21-22(17-2-1-3-19(27)14-17)28(25(32)24(21)31)20-10-4-15(5-11-20)12-13-29/h1-11,14,22,29-30H,12-13H2/b23-21+
InChIKeyPOHXDLVFUGMFPQ-XTQSDGFTSA-N
XLogP4.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione (CID 126842865) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(CCO)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-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is POHXDLVFUGMFPQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c26-18-8-6-16(7-9-18)23(30)21-22(17-2-1-3-19(27)14-17)28(25(32)24(21)31)20-10-4-15(5-11-20)12-13-29/h1-11,14,22,29-30H,12-13H2/b23-21+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 451.88 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 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-(2-hydroxyethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 126842865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).