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

C25H22BrN3O3 — CID 126477674

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(/C=C/c2ccccc2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN3O3/c26-20-10-8-19(9-11-20)23(30)22-21(12-7-18-5-2-1-3-6-18)29(25(32)24(22)31)15-4-14-28-16-13-27-17-28/h1-3,5-13,16-17,21,30H,4,14-15H2/b12-7+,23-22-
InChIKeyDEDSDKBXCKZCAA-MLQKRPKFSA-N
MW492.37 g/mol
LogP4.50
Rot. Bonds7

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione (PubChem CID 126477674) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione
PubChem CID126477674
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(/C=C/c2ccccc2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN3O3/c26-20-10-8-19(9-11-20)23(30)22-21(12-7-18-5-2-1-3-6-18)29(25(32)24(22)31)15-4-14-28-16-13-27-17-28/h1-3,5-13,16-17,21,30H,4,14-15H2/b12-7+,23-22-
InChIKeyDEDSDKBXCKZCAA-MLQKRPKFSA-N
XLogP4.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.50
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

5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3730553
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3744866
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6996629
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98165611
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 2908340
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6087492
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(5R)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1312264
4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-[(E)-2-phenylethenyl]pyrrolidin-1-yl]butanoic acid
CID 5291834
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1050222
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 71515312
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191792

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione (CID 126477674) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(/C=C/c2ccccc2)/C1=C(/O)c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione?
The InChIKey is DEDSDKBXCKZCAA-MLQKRPKFSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c26-20-10-8-19(9-11-20)23(30)22-21(12-7-18-5-2-1-3-6-18)29(25(32)24(22)31)15-4-14-28-16-13-27-17-28/h1-3,5-13,16-17,21,30H,4,14-15H2/b12-7+,23-22-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione has a molecular weight of 492.37 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-[(E)-2-phenylethenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 126477674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).