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

C21H19FN2O4 — CID 108634188

IUPAC(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccncc2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4/c22-15-5-3-14(4-6-15)19(25)17-18(13-7-9-23-10-8-13)24(21(27)20(17)26)12-16-2-1-11-28-16/h3-10,16,18,25H,1-2,11-12H2/b19-17-
InChIKeyWNTNRPYECQOTBI-ZPHPHTNESA-N
MW382.39 g/mol
LogP2.82
Rot. Bonds4

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

(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108634188) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108634188
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccncc2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O4/c22-15-5-3-14(4-6-15)19(25)17-18(13-7-9-23-10-8-13)24(21(27)20(17)26)12-16-2-1-11-28-16/h3-10,16,18,25H,1-2,11-12H2/b19-17-
InChIKeyWNTNRPYECQOTBI-ZPHPHTNESA-N
XLogP2.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.82
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)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642669
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1117282
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3152539
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 11841988
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98387133
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634193
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634152
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170208
(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
(5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1296023

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108634188) is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CC2CCCO2)C(c2ccncc2)/C1=C(/O)c1ccc(F)cc1.
What is the InChIKey of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is WNTNRPYECQOTBI-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H19FN2O4/c22-15-5-3-14(4-6-15)19(25)17-18(13-7-9-23-10-8-13)24(21(27)20(17)26)12-16-2-1-11-28-16/h3-10,16,18,25H,1-2,11-12H2/b19-17-.
What are the key properties of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 382.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108634188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).