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

C25H20FNO4 — CID 108582500

IUPAC(4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(O)cc2)c1C
InChIInChI=1S/C25H20FNO4/c1-14-4-3-5-20(15(14)2)27-22(16-8-12-19(28)13-9-16)21(24(30)25(27)31)23(29)17-6-10-18(26)11-7-17/h3-13,22,28-29H,1-2H3/b23-21+
InChIKeyRHXMBQOPTJTKDC-XTQSDGFTSA-N
MW417.44 g/mol
LogP4.77
Rot. Bonds3

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

(4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582500) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is (4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582500
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name(4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(O)cc2)c1C
InChIInChI=1S/C25H20FNO4/c1-14-4-3-5-20(15(14)2)27-22(16-8-12-19(28)13-9-16)21(24(30)25(27)31)23(29)17-6-10-18(26)11-7-17/h3-13,22,28-29H,1-2H3/b23-21+
InChIKeyRHXMBQOPTJTKDC-XTQSDGFTSA-N
XLogP4.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.77
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)-1-(2,3-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582505
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582483
(4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582487
(4E)-1-(3-chloro-2-methylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593363
(4E)-1-(2,3-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638779
(4E)-1-(2,3-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582471
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582475
(4E)-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583074
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582525
(4E)-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108582900
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639215
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582484

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582500) is (4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(O)cc2)c1C.
What is the InChIKey of (4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RHXMBQOPTJTKDC-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20FNO4/c1-14-4-3-5-20(15(14)2)27-22(16-8-12-19(28)13-9-16)21(24(30)25(27)31)23(29)17-6-10-18(26)11-7-17/h3-13,22,28-29H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 417.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).