(4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C23H20BrN3O3 — CID 71460973

IUPAC(4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccccc2Br)/C1=C(/O)c1ccccc1
InChIInChI=1S/C23H20BrN3O3/c24-18-10-5-4-9-17(18)20-19(21(28)16-7-2-1-3-8-16)22(29)23(30)27(20)13-6-12-26-14-11-25-15-26/h1-5,7-11,14-15,20,28H,6,12-13H2/b21-19-
InChIKeyWFVMPBBLIDGULD-VZCXRCSSSA-N
MW466.34 g/mol
LogP4.16
Rot. Bonds6

About (4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 71460973) has the molecular formula C23H20BrN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is (4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID71460973
Molecular FormulaC23H20BrN3O3
Molecular Weight466.34 g/mol
Exact Mass465.07
IUPAC Name(4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccccc2Br)/C1=C(/O)c1ccccc1
InChIInChI=1S/C23H20BrN3O3/c24-18-10-5-4-9-17(18)20-19(21(28)16-7-2-1-3-8-16)22(29)23(30)27(20)13-6-12-26-14-11-25-15-26/h1-5,7-11,14-15,20,28H,6,12-13H2/b21-19-
InChIKeyWFVMPBBLIDGULD-VZCXRCSSSA-N
XLogP4.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.16
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-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 71460973) is (4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2ccccc2Br)/C1=C(/O)c1ccccc1.
What is the InChIKey of (4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is WFVMPBBLIDGULD-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H20BrN3O3/c24-18-10-5-4-9-17(18)20-19(21(28)16-7-2-1-3-8-16)22(29)23(30)27(20)13-6-12-26-14-11-25-15-26/h1-5,7-11,14-15,20,28H,6,12-13H2/b21-19-.
What are the key properties of (4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 466.34 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(2-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 71460973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).