(4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C22H14BrClN2O3 — CID 5435038

IUPAC(4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClN2O3/c23-15-8-11-17(25-12-15)26-19(13-4-2-1-3-5-13)18(21(28)22(26)29)20(27)14-6-9-16(24)10-7-14/h1-12,19,27H/b20-18+/t19-/m1/s1
InChIKeyZJMSHVHMDYRTGP-LFVOPCPISA-N
MW469.72 g/mol
LogP5.12
Rot. Bonds3

About (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 5435038) has the molecular formula C22H14BrClN2O3 and a molecular weight of 469.72 g/mol. Its IUPAC name is (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID5435038
Molecular FormulaC22H14BrClN2O3
Molecular Weight469.72 g/mol
Exact Mass467.99
IUPAC Name(4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14BrClN2O3/c23-15-8-11-17(25-12-15)26-19(13-4-2-1-3-5-13)18(21(28)22(26)29)20(27)14-6-9-16(24)10-7-14/h1-12,19,27H/b20-18+/t19-/m1/s1
InChIKeyZJMSHVHMDYRTGP-LFVOPCPISA-N
XLogP5.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.72
LogP ≤ 55.12
H-Bond Donors ≤ 51
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'}

Analyze (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-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

Related Compounds

4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122182
(4E,5S)-1-(5-bromo-2-pyridinyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 98381477
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 98520258
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5436661
(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6614127
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 41249017
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40929434
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345808
(5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1106634

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 5435038) is (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is ZJMSHVHMDYRTGP-LFVOPCPISA-N. The full InChI is InChI=1S/C22H14BrClN2O3/c23-15-8-11-17(25-12-15)26-19(13-4-2-1-3-5-13)18(21(28)22(26)29)20(27)14-6-9-16(24)10-7-14/h1-12,19,27H/b20-18+/t19-/m1/s1.
What are the key properties of (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 469.72 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 5435038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).