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

C23H14Cl3NO4 — CID 108605076

IUPAC(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Cl3NO4/c24-14-5-7-15(8-6-14)27-20(12-2-1-3-16(28)10-12)19(22(30)23(27)31)21(29)13-4-9-17(25)18(26)11-13/h1-11,20,28-29H/b21-19-
InChIKeyJCIPYKDCDLWPQD-VZCXRCSSSA-N
MW474.73 g/mol
LogP5.98
Rot. Bonds3

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

(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605076) has the molecular formula C23H14Cl3NO4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108605076
Molecular FormulaC23H14Cl3NO4
Molecular Weight474.73 g/mol
Exact Mass473.00
IUPAC Name(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Cl3NO4/c24-14-5-7-15(8-6-14)27-20(12-2-1-3-16(28)10-12)19(22(30)23(27)31)21(29)13-4-9-17(25)18(26)11-13/h1-11,20,28-29H/b21-19-
InChIKeyJCIPYKDCDLWPQD-VZCXRCSSSA-N
XLogP5.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.98
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-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605075
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605065
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647197
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605061
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681726
4-[hydroxy-(4-hydroxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 75247025
(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-methylphenyl)pyrrolidine-2,3-dione
CID 108682344
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639134
1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3340722
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605122

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605076) is (4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Cl)cc2)C(c2cccc(O)c2)/C1=C(/O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JCIPYKDCDLWPQD-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H14Cl3NO4/c24-14-5-7-15(8-6-14)27-20(12-2-1-3-16(28)10-12)19(22(30)23(27)31)21(29)13-4-9-17(25)18(26)11-13/h1-11,20,28-29H/b21-19-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 474.73 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).