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

C22H14Cl2N2O3 — CID 6614127

IUPAC(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)C(c2cccc(Cl)c2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2N2O3/c23-15-9-7-13(8-10-15)20(27)18-19(14-4-3-5-16(24)12-14)26(22(29)21(18)28)17-6-1-2-11-25-17/h1-12,19,27H/b20-18-
InChIKeyZWAAUTXRPQCQGQ-ZZEZOPTASA-N
MW425.27 g/mol
LogP5.01
Rot. Bonds3

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

(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 6614127) has the molecular formula C22H14Cl2N2O3 and a molecular weight of 425.27 g/mol. Its IUPAC name is (4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID6614127
Molecular FormulaC22H14Cl2N2O3
Molecular Weight425.27 g/mol
Exact Mass424.04
IUPAC Name(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)C(c2cccc(Cl)c2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14Cl2N2O3/c23-15-9-7-13(8-10-15)20(27)18-19(14-4-3-5-16(24)12-14)26(22(29)21(18)28)17-6-1-2-11-25-17/h1-12,19,27H/b20-18-
InChIKeyZWAAUTXRPQCQGQ-ZZEZOPTASA-N
XLogP5.01
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.27
LogP ≤ 55.01
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
(5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1323876
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453314
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40904823
5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3801732
(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98374426
(5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1288431
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
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453316
(4E,5S)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98318706

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 6614127) is (4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccn2)C(c2cccc(Cl)c2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZWAAUTXRPQCQGQ-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H14Cl2N2O3/c23-15-9-7-13(8-10-15)20(27)18-19(14-4-3-5-16(24)12-14)26(22(29)21(18)28)17-6-1-2-11-25-17/h1-12,19,27H/b20-18-.
What are the key properties of (4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 425.27 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6614127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).