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

C25H19ClFNO5 — CID 108642300

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C25H19ClFNO5/c1-2-33-16-11-12-18(26)17(13-16)23(30)21-22(14-7-9-15(27)10-8-14)28(25(32)24(21)31)19-5-3-4-6-20(19)29/h3-13,22,29-30H,2H2,1H3/b23-21+
InChIKeyVZKZDAJBKFQYQO-XTQSDGFTSA-N
MW467.88 g/mol
LogP5.21
Rot. Bonds5

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108642300) has the molecular formula C25H19ClFNO5 and a molecular weight of 467.88 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108642300
Molecular FormulaC25H19ClFNO5
Molecular Weight467.88 g/mol
Exact Mass467.09
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C25H19ClFNO5/c1-2-33-16-11-12-18(26)17(13-16)23(30)21-22(14-7-9-15(27)10-8-14)28(25(32)24(21)31)19-5-3-4-6-20(19)29/h3-13,22,29-30H,2H2,1H3/b23-21+
InChIKeyVZKZDAJBKFQYQO-XTQSDGFTSA-N
XLogP5.21
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679279
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642306
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575858
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108641171
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711787
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618593
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678587
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580963
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630582
(4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108642337
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638429
(4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595144

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108642300) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2ccc(F)cc2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VZKZDAJBKFQYQO-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19ClFNO5/c1-2-33-16-11-12-18(26)17(13-16)23(30)21-22(14-7-9-15(27)10-8-14)28(25(32)24(21)31)19-5-3-4-6-20(19)29/h3-13,22,29-30H,2H2,1H3/b23-21+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 467.88 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108642300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).