(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione

C18H13BrClNO3 — CID 5336934

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H13BrClNO3/c1-21-15(10-4-8-13(20)9-5-10)14(17(23)18(21)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,22H,1H3/b16-14+
InChIKeyFAKRUPBBONZLQJ-JQIJEIRASA-N
MW406.66 g/mol
LogP4.15
Rot. Bonds2

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione (PubChem CID 5336934) has the molecular formula C18H13BrClNO3 and a molecular weight of 406.66 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione
PubChem CID5336934
Molecular FormulaC18H13BrClNO3
Molecular Weight406.66 g/mol
Exact Mass404.98
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H13BrClNO3/c1-21-15(10-4-8-13(20)9-5-10)14(17(23)18(21)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,22H,1H3/b16-14+
InChIKeyFAKRUPBBONZLQJ-JQIJEIRASA-N
XLogP4.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 54.15
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-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-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-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione (CID 5336934) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione is CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione?
The InChIKey is FAKRUPBBONZLQJ-JQIJEIRASA-N. The full InChI is InChI=1S/C18H13BrClNO3/c1-21-15(10-4-8-13(20)9-5-10)14(17(23)18(21)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,22H,1H3/b16-14+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione has a molecular weight of 406.66 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 5336934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).