(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C24H19FN2O3 — CID 108633057

IUPAC(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccncc2)c1
InChIInChI=1S/C24H19FN2O3/c1-14-3-4-15(2)19(13-14)27-21(16-9-11-26-12-10-16)20(23(29)24(27)30)22(28)17-5-7-18(25)8-6-17/h3-13,21,28H,1-2H3/b22-20+
InChIKeyALIXFYOBSUCRKU-LSDHQDQOSA-N
MW402.43 g/mol
LogP4.46
Rot. Bonds3

About (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108633057) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108633057
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccncc2)c1
InChIInChI=1S/C24H19FN2O3/c1-14-3-4-15(2)19(13-14)27-21(16-9-11-26-12-10-16)20(23(29)24(27)30)22(28)17-5-7-18(25)8-6-17/h3-13,21,28H,1-2H3/b22-20+
InChIKeyALIXFYOBSUCRKU-LSDHQDQOSA-N
XLogP4.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.46
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

(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633753
(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576021
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633021
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633079
(4E)-1-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632535
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633662
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629568
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633667
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632796
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593416
(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593363
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576277

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108633057) is (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccncc2)c1.
What is the InChIKey of (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is ALIXFYOBSUCRKU-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H19FN2O3/c1-14-3-4-15(2)19(13-14)27-21(16-9-11-26-12-10-16)20(23(29)24(27)30)22(28)17-5-7-18(25)8-6-17/h3-13,21,28H,1-2H3/b22-20+.
What are the key properties of (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 402.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108633057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).