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

C22H15ClN2O3 — CID 1106616

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O3/c23-16-11-9-15(10-12-16)20(26)18-19(14-6-2-1-3-7-14)25(22(28)21(18)27)17-8-4-5-13-24-17/h1-13,19,26H/t19-/m0/s1
InChIKeySKWNEIQYLIPJAF-IBGZPJMESA-N
MW390.83 g/mol
LogP4.36
Rot. Bonds3

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

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 1106616) has the molecular formula C22H15ClN2O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID1106616
Molecular FormulaC22H15ClN2O3
Molecular Weight390.83 g/mol
Exact Mass390.08
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O3/c23-16-11-9-15(10-12-16)20(26)18-19(14-6-2-1-3-7-14)25(22(28)21(18)27)17-8-4-5-13-24-17/h1-13,19,26H/t19-/m0/s1
InChIKeySKWNEIQYLIPJAF-IBGZPJMESA-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

4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122182
(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
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453314
(4E,5R)-1-(5-bromo-2-pyridinyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 5435038
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453316
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6618032
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 7460970
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 4673056
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40929434
(5S)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106628

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 1106616) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is SKWNEIQYLIPJAF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H15ClN2O3/c23-16-11-9-15(10-12-16)20(26)18-19(14-6-2-1-3-7-14)25(22(28)21(18)27)17-8-4-5-13-24-17/h1-13,19,26H/t19-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-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 (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1106616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).