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

C21H19ClN2O4 — CID 108627136

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccccn2)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C21H19ClN2O4/c22-14-6-3-5-13(11-14)19(25)17-18(16-8-1-2-9-23-16)24(21(27)20(17)26)12-15-7-4-10-28-15/h1-3,5-6,8-9,11,15,18,25H,4,7,10,12H2/b19-17-
InChIKeyUTNVRLFGVXGTLK-ZPHPHTNESA-N
MW398.85 g/mol
LogP3.34
Rot. Bonds4

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108627136) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108627136
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccccn2)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C21H19ClN2O4/c22-14-6-3-5-13(11-14)19(25)17-18(16-8-1-2-9-23-16)24(21(27)20(17)26)12-15-7-4-10-28-15/h1-3,5-6,8-9,11,15,18,25H,4,7,10,12H2/b19-17-
InChIKeyUTNVRLFGVXGTLK-ZPHPHTNESA-N
XLogP3.34
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108659812
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627186
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6121051
(5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1038343
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627129
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627789
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627557
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 5442833
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 5345154
4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 2878236
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597342
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98386772

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108627136) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CC2CCCO2)C(c2ccccn2)/C1=C(/O)c1cccc(Cl)c1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is UTNVRLFGVXGTLK-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-14-6-3-5-13(11-14)19(25)17-18(16-8-1-2-9-23-16)24(21(27)20(17)26)12-15-7-4-10-28-15/h1-3,5-6,8-9,11,15,18,25H,4,7,10,12H2/b19-17-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 398.85 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108627136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).