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

C23H15Cl3N2O3 — CID 108695314

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C23H15Cl3N2O3/c24-16-5-1-4-15(9-16)21(29)19-20(14-6-7-17(25)18(26)10-14)28(23(31)22(19)30)12-13-3-2-8-27-11-13/h1-11,20,29H,12H2/b21-19-
InChIKeyXLHQTXMLXKPXAR-VZCXRCSSSA-N
MW473.74 g/mol
LogP5.66
Rot. Bonds4

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108695314) has the molecular formula C23H15Cl3N2O3 and a molecular weight of 473.74 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108695314
Molecular FormulaC23H15Cl3N2O3
Molecular Weight473.74 g/mol
Exact Mass472.01
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1cccc(Cl)c1
InChIInChI=1S/C23H15Cl3N2O3/c24-16-5-1-4-15(9-16)21(29)19-20(14-6-7-17(25)18(26)10-14)28(23(31)22(19)30)12-13-3-2-8-27-11-13/h1-11,20,29H,12H2/b21-19-
InChIKeyXLHQTXMLXKPXAR-VZCXRCSSSA-N
XLogP5.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 55.66
H-Bond Donors ≤ 51
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-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108617220
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108695289
(5R)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 27301809
5-(3-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304772
(5S)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 27301811
(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345532
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702506
(4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345608
(4E,5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98379136
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108660056
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108695327
(4Z)-4-[hydroxy(phenyl)methylidene]-5-naphthalen-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 71498712

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108695314) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)C(c2ccc(Cl)c(Cl)c2)/C1=C(/O)c1cccc(Cl)c1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is XLHQTXMLXKPXAR-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H15Cl3N2O3/c24-16-5-1-4-15(9-16)21(29)19-20(14-6-7-17(25)18(26)10-14)28(23(31)22(19)30)12-13-3-2-8-27-11-13/h1-11,20,29H,12H2/b21-19-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 473.74 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).