(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C26H21F3N2O5 — CID 108692404

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2ccccn2)cc1OC
InChIInChI=1S/C26H21F3N2O5/c1-35-19-10-9-16(13-20(19)36-2)23(32)21-22(18-8-3-4-11-30-18)31(25(34)24(21)33)14-15-6-5-7-17(12-15)26(27,28)29/h3-13,22,32H,14H2,1-2H3/b23-21+
InChIKeyMWQZGCOMFXMTCF-XTQSDGFTSA-N
MW498.46 g/mol
LogP4.74
Rot. Bonds6

About (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108692404) has the molecular formula C26H21F3N2O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108692404
Molecular FormulaC26H21F3N2O5
Molecular Weight498.46 g/mol
Exact Mass498.14
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2ccccn2)cc1OC
InChIInChI=1S/C26H21F3N2O5/c1-35-19-10-9-16(13-20(19)36-2)23(32)21-22(18-8-3-4-11-30-18)31(25(34)24(21)33)14-15-6-5-7-17(12-15)26(27,28)29/h3-13,22,32H,14H2,1-2H3/b23-21+
InChIKeyMWQZGCOMFXMTCF-XTQSDGFTSA-N
XLogP4.74
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692665
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108696327
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590343
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108627467
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627214
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625127
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108627440
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628362
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692673
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699725
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 661885

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108692404) is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2ccccn2)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is MWQZGCOMFXMTCF-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21F3N2O5/c1-35-19-10-9-16(13-20(19)36-2)23(32)21-22(18-8-3-4-11-30-18)31(25(34)24(21)33)14-15-6-5-7-17(12-15)26(27,28)29/h3-13,22,32H,14H2,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 498.46 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108692404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).