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

C23H19BrClN3O3 — CID 23769605

IUPAC(4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19BrClN3O3/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/b21-19-
InChIKeyQLJUSMZOOLSILF-VZCXRCSSSA-N
MW500.78 g/mol
LogP4.81
Rot. Bonds6

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

(4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 23769605) has the molecular formula C23H19BrClN3O3 and a molecular weight of 500.78 g/mol. Its IUPAC name is (4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID23769605
Molecular FormulaC23H19BrClN3O3
Molecular Weight500.78 g/mol
Exact Mass499.03
IUPAC Name(4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19BrClN3O3/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/b21-19-
InChIKeyQLJUSMZOOLSILF-VZCXRCSSSA-N
XLogP4.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.78
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 23769605) is (4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is QLJUSMZOOLSILF-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H19BrClN3O3/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/b21-19-.
What are the key properties of (4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 500.78 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 23769605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).