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

C25H21FN2O3 — CID 108632971

IUPAC(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccncc2)cc1C
InChIInChI=1S/C25H21FN2O3/c1-14-4-6-19(13-15(14)2)28-22(17-8-10-27-11-9-17)21(24(30)25(28)31)23(29)18-5-7-20(26)16(3)12-18/h4-13,22,29H,1-3H3/b23-21+
InChIKeyFCHMOGWWCDPCBE-XTQSDGFTSA-N
MW416.45 g/mol
LogP4.77
Rot. Bonds3

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

(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108632971) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108632971
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccncc2)cc1C
InChIInChI=1S/C25H21FN2O3/c1-14-4-6-19(13-15(14)2)28-22(17-8-10-27-11-9-17)21(24(30)25(28)31)23(29)18-5-7-20(26)16(3)12-18/h4-13,22,29H,1-3H3/b23-21+
InChIKeyFCHMOGWWCDPCBE-XTQSDGFTSA-N
XLogP4.77
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.77
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-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593799
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593258
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638625
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632383
N-[4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593625
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632951
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108673822
N-[4-[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593606
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633667
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108725171
(4E)-1-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679224
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632958

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108632971) is (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccncc2)cc1C.
What is the InChIKey of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is FCHMOGWWCDPCBE-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-14-4-6-19(13-15(14)2)28-22(17-8-10-27-11-9-17)21(24(30)25(28)31)23(29)18-5-7-20(26)16(3)12-18/h4-13,22,29H,1-3H3/b23-21+.
What are the key properties of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 416.45 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108632971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).