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

C23H14Cl2FNO4 — CID 108616379

IUPAC(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(F)c2)C(c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Cl2FNO4/c24-17-9-6-13(10-18(17)25)21(29)19-20(12-4-7-16(28)8-5-12)27(23(31)22(19)30)15-3-1-2-14(26)11-15/h1-11,20,28-29H/b21-19+
InChIKeyIVXUNSQIZLYCHU-XUTLUUPISA-N
MW458.27 g/mol
LogP5.46
Rot. Bonds3

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

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108616379) has the molecular formula C23H14Cl2FNO4 and a molecular weight of 458.27 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108616379
Molecular FormulaC23H14Cl2FNO4
Molecular Weight458.27 g/mol
Exact Mass457.03
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(F)c2)C(c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Cl2FNO4/c24-17-9-6-13(10-18(17)25)21(29)19-20(12-4-7-16(28)8-5-12)27(23(31)22(19)30)15-3-1-2-14(26)11-15/h1-11,20,28-29H/b21-19+
InChIKeyIVXUNSQIZLYCHU-XUTLUUPISA-N
XLogP5.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.27
LogP ≤ 55.46
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-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616553
(4E)-1-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669058
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679992
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642247
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108679962
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600008
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616380
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681736
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616640
(4E)-1-(3-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582674
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677061

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108616379) is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(F)c2)C(c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IVXUNSQIZLYCHU-XUTLUUPISA-N. The full InChI is InChI=1S/C23H14Cl2FNO4/c24-17-9-6-13(10-18(17)25)21(29)19-20(12-4-7-16(28)8-5-12)27(23(31)22(19)30)15-3-1-2-14(26)11-15/h1-11,20,28-29H/b21-19+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 458.27 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108616379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).