(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione

C23H14BrClF2N2O3 — CID 126842856

IUPAC(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(F)nc2F)cc1Br
InChIInChI=1S/C23H14BrClF2N2O3/c1-11-2-7-14(10-16(11)24)29-19(15-8-9-17(26)28-22(15)27)18(21(31)23(29)32)20(30)12-3-5-13(25)6-4-12/h2-10,19,30H,1H3/b20-18+
InChIKeyFDPBFIYAZRBKQQ-CZIZESTLSA-N
MW519.73 g/mol
LogP5.71
Rot. Bonds3

About (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione

(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione (PubChem CID 126842856) has the molecular formula C23H14BrClF2N2O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione
PubChem CID126842856
Molecular FormulaC23H14BrClF2N2O3
Molecular Weight519.73 g/mol
Exact Mass517.98
IUPAC Name(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(F)nc2F)cc1Br
InChIInChI=1S/C23H14BrClF2N2O3/c1-11-2-7-14(10-16(11)24)29-19(15-8-9-17(26)28-22(15)27)18(21(31)23(29)32)20(30)12-3-5-13(25)6-4-12/h2-10,19,30H,1H3/b20-18+
InChIKeyFDPBFIYAZRBKQQ-CZIZESTLSA-N
XLogP5.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)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)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione (CID 126842856) is (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(F)nc2F)cc1Br.
What is the InChIKey of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione?
The InChIKey is FDPBFIYAZRBKQQ-CZIZESTLSA-N. The full InChI is InChI=1S/C23H14BrClF2N2O3/c1-11-2-7-14(10-16(11)24)29-19(15-8-9-17(26)28-22(15)27)18(21(31)23(29)32)20(30)12-3-5-13(25)6-4-12/h2-10,19,30H,1H3/b20-18+.
What are the key properties of (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione?
(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione has a molecular weight of 519.73 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,6-difluoro-3-pyridinyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).