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

C24H15F4NO4 — CID 108682254

IUPAC(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(C(F)(F)F)cc2)C(c2cccc(O)c2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C24H15F4NO4/c25-16-8-4-13(5-9-16)21(31)19-20(14-2-1-3-18(30)12-14)29(23(33)22(19)32)17-10-6-15(7-11-17)24(26,27)28/h1-12,20,30-31H/b21-19+
InChIKeyYMDMLLXEWKQBNK-XUTLUUPISA-N
MW457.38 g/mol
LogP5.18
Rot. Bonds3

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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108682254) has the molecular formula C24H15F4NO4 and a molecular weight of 457.38 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108682254
Molecular FormulaC24H15F4NO4
Molecular Weight457.38 g/mol
Exact Mass457.09
IUPAC Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(C(F)(F)F)cc2)C(c2cccc(O)c2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C24H15F4NO4/c25-16-8-4-13(5-9-16)21(31)19-20(14-2-1-3-18(30)12-14)29(23(33)22(19)32)17-10-6-15(7-11-17)24(26,27)28/h1-12,20,30-31H/b21-19+
InChIKeyYMDMLLXEWKQBNK-XUTLUUPISA-N
XLogP5.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 55.18
H-Bond Donors ≤ 52
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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647197
4-[hydroxy-(4-hydroxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 75247025
(4E)-5-(3-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682260
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682273
(4Z)-1-(4-fluorophenyl)-5-(3-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108647204
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 40936943
(4Z)-1-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605075
(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 1349690
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108670537
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682215
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682252
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 40995388

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108682254) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(C(F)(F)F)cc2)C(c2cccc(O)c2)/C1=C(\O)c1ccc(F)cc1.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is YMDMLLXEWKQBNK-XUTLUUPISA-N. The full InChI is InChI=1S/C24H15F4NO4/c25-16-8-4-13(5-9-16)21(31)19-20(14-2-1-3-18(30)12-14)29(23(33)22(19)32)17-10-6-15(7-11-17)24(26,27)28/h1-12,20,30-31H/b21-19+.
What are the key properties of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 457.38 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108682254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).