(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione

C23H19BrFN3O3 — CID 71498420

IUPAC(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCc2ncc[nH]2)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C23H19BrFN3O3/c24-16-7-3-14(4-8-16)20-19(21(29)15-5-9-17(25)10-6-15)22(30)23(31)28(20)13-1-2-18-26-11-12-27-18/h3-12,20,29H,1-2,13H2,(H,26,27)/b21-19+
InChIKeyVYFIITLKBKRVFU-XUTLUUPISA-N
MW484.33 g/mol
LogP4.37
Rot. Bonds6

About (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione

(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 71498420) has the molecular formula C23H19BrFN3O3 and a molecular weight of 484.33 g/mol. Its IUPAC name is (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione
PubChem CID71498420
Molecular FormulaC23H19BrFN3O3
Molecular Weight484.33 g/mol
Exact Mass483.06
IUPAC Name(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCc2ncc[nH]2)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C23H19BrFN3O3/c24-16-7-3-14(4-8-16)20-19(21(29)15-5-9-17(25)10-6-15)22(30)23(31)28(20)13-1-2-18-26-11-12-27-18/h3-12,20,29H,1-2,13H2,(H,26,27)/b21-19+
InChIKeyVYFIITLKBKRVFU-XUTLUUPISA-N
XLogP4.37
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.37
H-Bond Donors ≤ 52
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-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108643130
(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-2-yl)propyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 71498299
5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3734352
2-[2-(4-bromophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 5065823
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1372727
(5S)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
CID 1496557
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3730553
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 7409371
(5S)-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1333339
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617529
(5R)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1050151

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione (CID 71498420) is (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCCc2ncc[nH]2)C(c2ccc(Br)cc2)/C1=C(\O)c1ccc(F)cc1.
What is the InChIKey of (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione?
The InChIKey is VYFIITLKBKRVFU-XUTLUUPISA-N. The full InChI is InChI=1S/C23H19BrFN3O3/c24-16-7-3-14(4-8-16)20-19(21(29)15-5-9-17(25)10-6-15)22(30)23(31)28(20)13-1-2-18-26-11-12-27-18/h3-12,20,29H,1-2,13H2,(H,26,27)/b21-19+.
What are the key properties of (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione?
(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 484.33 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-2-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 71498420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).