(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C28H24F3NO4 — CID 108699670

IUPAC(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H24F3NO4/c1-16-10-11-20(12-17(16)2)25(33)23-24(19-7-5-9-22(14-19)36-3)32(27(35)26(23)34)15-18-6-4-8-21(13-18)28(29,30)31/h4-14,24,33H,15H2,1-3H3/b25-23+
InChIKeySLZOPFXFCXKVRJ-WJTDDFOZSA-N
MW495.50 g/mol
LogP5.95
Rot. Bonds5

About (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108699670) has the molecular formula C28H24F3NO4 and a molecular weight of 495.50 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108699670
Molecular FormulaC28H24F3NO4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Name(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H24F3NO4/c1-16-10-11-20(12-17(16)2)25(33)23-24(19-7-5-9-22(14-19)36-3)32(27(35)26(23)34)15-18-6-4-8-21(13-18)28(29,30)31/h4-14,24,33H,15H2,1-3H3/b25-23+
InChIKeySLZOPFXFCXKVRJ-WJTDDFOZSA-N
XLogP5.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.95
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)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699688
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699725
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699656
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699662
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699649
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108698010
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692665
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699657
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694564
(5S)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1310601
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108578220

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108699670) is (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is SLZOPFXFCXKVRJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24F3NO4/c1-16-10-11-20(12-17(16)2)25(33)23-24(19-7-5-9-22(14-19)36-3)32(27(35)26(23)34)15-18-6-4-8-21(13-18)28(29,30)31/h4-14,24,33H,15H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 495.50 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).