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

C26H19F4NO4 — CID 108699688

IUPAC(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H19F4NO4/c1-35-20-7-3-5-17(13-20)22-21(23(32)16-8-10-19(27)11-9-16)24(33)25(34)31(22)14-15-4-2-6-18(12-15)26(28,29)30/h2-13,22,32H,14H2,1H3/b23-21+
InChIKeyFSVZWASAGLNJGX-XTQSDGFTSA-N
MW485.43 g/mol
LogP5.47
Rot. Bonds5

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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108699688) has the molecular formula C26H19F4NO4 and a molecular weight of 485.43 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108699688
Molecular FormulaC26H19F4NO4
Molecular Weight485.43 g/mol
Exact Mass485.13
IUPAC Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H19F4NO4/c1-35-20-7-3-5-17(13-20)22-21(23(32)16-8-10-19(27)11-9-16)24(33)25(34)31(22)14-15-4-2-6-18(12-15)26(28,29)30/h2-13,22,32H,14H2,1H3/b23-21+
InChIKeyFSVZWASAGLNJGX-XTQSDGFTSA-N
XLogP5.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.47
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

(5S)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1310601
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699670
(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
(4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719329
(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
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592233
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699657
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694564
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694546

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108699688) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is FSVZWASAGLNJGX-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H19F4NO4/c1-35-20-7-3-5-17(13-20)22-21(23(32)16-8-10-19(27)11-9-16)24(33)25(34)31(22)14-15-4-2-6-18(12-15)26(28,29)30/h2-13,22,32H,14H2,1H3/b23-21+.
What are the key properties of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 485.43 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).