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

C21H19ClN2O3 — CID 108631769

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O3/c22-15-9-7-13(8-10-15)19(25)17-18(14-4-3-11-23-12-14)24(21(27)20(17)26)16-5-1-2-6-16/h3-4,7-12,16,18,25H,1-2,5-6H2/b19-17-
InChIKeyOAIJXAUJASJLEL-ZPHPHTNESA-N
MW382.85 g/mol
LogP4.10
Rot. Bonds3

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631769) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631769
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O3/c22-15-9-7-13(8-10-15)19(25)17-18(14-4-3-11-23-12-14)24(21(27)20(17)26)16-5-1-2-6-16/h3-4,7-12,16,18,25H,1-2,5-6H2/b19-17-
InChIKeyOAIJXAUJASJLEL-ZPHPHTNESA-N
XLogP4.10
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.10
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

(4Z)-1-cyclohexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631083
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40944966
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634590
(4Z)-1-cyclohexyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631085
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631729
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648868
(4Z)-1-cyclopentyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640867
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione
CID 108641736
(4Z)-1-cyclopentyl-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631728
(4E)-1-cyclopentyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631803
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631095
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631769) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCC2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is OAIJXAUJASJLEL-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-15-9-7-13(8-10-15)19(25)17-18(14-4-3-11-23-12-14)24(21(27)20(17)26)16-5-1-2-6-16/h3-4,7-12,16,18,25H,1-2,5-6H2/b19-17-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 382.85 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).