(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione

C22H15ClN2O3 — CID 5345808

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccnc2)C(c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O3/c23-16-10-8-15(9-11-16)20(26)18-19(14-5-2-1-3-6-14)25(22(28)21(18)27)17-7-4-12-24-13-17/h1-13,19,26H/b20-18+
InChIKeyFOOCWYASZIXLGH-CZIZESTLSA-N
MW390.83 g/mol
LogP4.36
Rot. Bonds3

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 5345808) has the molecular formula C22H15ClN2O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID5345808
Molecular FormulaC22H15ClN2O3
Molecular Weight390.83 g/mol
Exact Mass390.08
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccnc2)C(c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O3/c23-16-10-8-15(9-11-16)20(26)18-19(14-5-2-1-3-6-14)25(22(28)21(18)27)17-7-4-12-24-13-17/h1-13,19,26H/b20-18+
InChIKeyFOOCWYASZIXLGH-CZIZESTLSA-N
XLogP4.36
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.36
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'}

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Related Compounds

(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 41249017
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345720
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122903
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122926
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629883
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629140
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122914
(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122921
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345822
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
(5R)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1037254

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione (CID 5345808) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccnc2)C(c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is FOOCWYASZIXLGH-CZIZESTLSA-N. The full InChI is InChI=1S/C22H15ClN2O3/c23-16-10-8-15(9-11-16)20(26)18-19(14-5-2-1-3-6-14)25(22(28)21(18)27)17-7-4-12-24-13-17/h1-13,19,26H/b20-18+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 390.83 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 5345808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).