5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C23H19Cl2N3O3 — CID 2881884

IUPAC5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N3O3/c24-17-6-2-15(3-7-17)20-19(21(29)16-4-8-18(25)9-5-16)22(30)23(31)28(20)12-1-11-27-13-10-26-14-27/h2-10,13-14,20,29H,1,11-12H2
InChIKeyXWOKJAZDUXXTLD-UHFFFAOYSA-N
MW456.33 g/mol
LogP4.70
Rot. Bonds6

About 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 2881884) has the molecular formula C23H19Cl2N3O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID2881884
Molecular FormulaC23H19Cl2N3O3
Molecular Weight456.33 g/mol
Exact Mass455.08
IUPAC Name5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N3O3/c24-17-6-2-15(3-7-17)20-19(21(29)16-4-8-18(25)9-5-16)22(30)23(31)28(20)12-1-11-27-13-10-26-14-27/h2-10,13-14,20,29H,1,11-12H2
InChIKeyXWOKJAZDUXXTLD-UHFFFAOYSA-N
XLogP4.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 54.70
H-Bond Donors ≤ 51
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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2910511
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1125614
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5447597
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5346815
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5346828
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447605
5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3730553
(5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 40845534
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98314560
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6614954
(4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6115949

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 2881884) is 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is XWOKJAZDUXXTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3/c24-17-6-2-15(3-7-17)20-19(21(29)16-4-8-18(25)9-5-16)22(30)23(31)28(20)12-1-11-27-13-10-26-14-27/h2-10,13-14,20,29H,1,11-12H2.
What are the key properties of 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 456.33 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2881884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).