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

C23H14BrCl2NO4 — CID 108681726

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(c2cccc(O)c2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C23H14BrCl2NO4/c24-14-6-4-12(5-7-14)21(29)19-20(13-2-1-3-16(28)10-13)27(23(31)22(19)30)15-8-9-17(25)18(26)11-15/h1-11,20,28-29H/b21-19+
InChIKeyDNMVJYOEQDUDBD-XUTLUUPISA-N
MW519.18 g/mol
LogP6.09
Rot. Bonds3

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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108681726) has the molecular formula C23H14BrCl2NO4 and a molecular weight of 519.18 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108681726
Molecular FormulaC23H14BrCl2NO4
Molecular Weight519.18 g/mol
Exact Mass516.95
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(c2cccc(O)c2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C23H14BrCl2NO4/c24-14-6-4-12(5-7-14)21(29)19-20(13-2-1-3-16(28)10-13)27(23(31)22(19)30)15-8-9-17(25)18(26)11-15/h1-11,20,28-29H/b21-19+
InChIKeyDNMVJYOEQDUDBD-XUTLUUPISA-N
XLogP6.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.18
LogP ≤ 56.09
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-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681736
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605076
(4Z)-1-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605075
4-[hydroxy-(4-hydroxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 75247025
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108680080
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682340
1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3340722
(4Z)-1-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 44825114
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682307
(4E)-1-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682344
ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681987
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647197

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108681726) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(c2cccc(O)c2)/C1=C(\O)c1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is DNMVJYOEQDUDBD-XUTLUUPISA-N. The full InChI is InChI=1S/C23H14BrCl2NO4/c24-14-6-4-12(5-7-14)21(29)19-20(13-2-1-3-16(28)10-13)27(23(31)22(19)30)15-8-9-17(25)18(26)11-15/h1-11,20,28-29H/b21-19+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 519.18 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).