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

C25H20FNO4 — CID 108647089

IUPAC(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2cccc(O)c2)cc1
InChIInChI=1S/C25H20FNO4/c1-2-15-9-11-16(12-10-15)23(29)21-22(17-5-3-8-20(28)13-17)27(25(31)24(21)30)19-7-4-6-18(26)14-19/h3-14,22,28-29H,2H2,1H3/b23-21+
InChIKeyYFSVHIFJEMSHRY-XTQSDGFTSA-N
MW417.44 g/mol
LogP4.72
Rot. Bonds4

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

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108647089) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108647089
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2cccc(O)c2)cc1
InChIInChI=1S/C25H20FNO4/c1-2-15-9-11-16(12-10-15)23(29)21-22(17-5-3-8-20(28)13-17)27(25(31)24(21)30)19-7-4-6-18(26)14-19/h3-14,22,28-29H,2H2,1H3/b23-21+
InChIKeyYFSVHIFJEMSHRY-XTQSDGFTSA-N
XLogP4.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.72
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

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650618
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647112
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578609
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638005
(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647099
(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 1349690
4-[hydroxy-(4-hydroxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 75247025
ethyl 3-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682080
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108707929
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618530
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647197
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600763

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108647089) is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2cccc(O)c2)cc1.
What is the InChIKey of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YFSVHIFJEMSHRY-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20FNO4/c1-2-15-9-11-16(12-10-15)23(29)21-22(17-5-3-8-20(28)13-17)27(25(31)24(21)30)19-7-4-6-18(26)14-19/h3-14,22,28-29H,2H2,1H3/b23-21+.
What are the key properties of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 417.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108647089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).