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

C25H17Cl3FNO3 — CID 126842888

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccc(Cl)c(Cl)c2)C(c2cccc(F)c2)/C1=C(\O)c1cccc(Cl)c1
InChIInChI=1S/C25H17Cl3FNO3/c26-17-5-1-4-16(12-17)23(31)21-22(15-3-2-6-18(29)13-15)30(25(33)24(21)32)10-9-14-7-8-19(27)20(28)11-14/h1-8,11-13,22,31H,9-10H2/b23-21+
InChIKeyBZCJJNSWAMZHKK-XTQSDGFTSA-N
MW504.77 g/mol
LogP6.45
Rot. Bonds5

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 126842888) has the molecular formula C25H17Cl3FNO3 and a molecular weight of 504.77 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID126842888
Molecular FormulaC25H17Cl3FNO3
Molecular Weight504.77 g/mol
Exact Mass503.03
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccc(Cl)c(Cl)c2)C(c2cccc(F)c2)/C1=C(\O)c1cccc(Cl)c1
InChIInChI=1S/C25H17Cl3FNO3/c26-17-5-1-4-16(12-17)23(31)21-22(15-3-2-6-18(29)13-15)30(25(33)24(21)32)10-9-14-7-8-19(27)20(28)11-14/h1-8,11-13,22,31H,9-10H2/b23-21+
InChIKeyBZCJJNSWAMZHKK-XTQSDGFTSA-N
XLogP6.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 56.45
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (CID 126842888) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccc(Cl)c(Cl)c2)C(c2cccc(F)c2)/C1=C(\O)c1cccc(Cl)c1.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is BZCJJNSWAMZHKK-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H17Cl3FNO3/c26-17-5-1-4-16(12-17)23(31)21-22(15-3-2-6-18(29)13-15)30(25(33)24(21)32)10-9-14-7-8-19(27)20(28)11-14/h1-8,11-13,22,31H,9-10H2/b23-21+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 504.77 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).