4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid

C20H17BrN2O3 — CID 134824256

IUPAC4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C/c2ccc(Br)cc2)N=C1c1ccccc1
InChIInChI=1S/C20H17BrN2O3/c21-16-10-8-14(9-11-16)13-17-20(26)23(12-4-7-18(24)25)19(22-17)15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,24,25)/b17-13-
InChIKeyYLSFJSOSTADWEG-LGMDPLHJSA-N
MW413.27 g/mol
LogP3.94
Rot. Bonds6

About 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid

4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid (PubChem CID 134824256) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid
PubChem CID134824256
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C/c2ccc(Br)cc2)N=C1c1ccccc1
InChIInChI=1S/C20H17BrN2O3/c21-16-10-8-14(9-11-16)13-17-20(26)23(12-4-7-18(24)25)19(22-17)15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,24,25)/b17-13-
InChIKeyYLSFJSOSTADWEG-LGMDPLHJSA-N
XLogP3.94
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447270
4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447285
3-benzyl-5-[(4-fluorophenyl)methylidene]-2-phenylimidazol-4-one
CID 1047059
(5Z)-2-(2-bromophenyl)-3-[6-[(4E)-2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 6223611
2-(2-bromophenyl)-3-[6-[2-(2-bromophenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]hexyl]-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 4874714
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
(5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one
CID 6223546
2-[4-[(2-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetic acid
CID 5072268
(4Z)-4-benzylidene-5-oxo-2-phenylimidazole-1-carboxamide
CID 11543853
bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine
CID 6447286
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid (CID 134824256) is 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C/c2ccc(Br)cc2)N=C1c1ccccc1.
What is the InChIKey of 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid?
The InChIKey is YLSFJSOSTADWEG-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c21-16-10-8-14(9-11-16)13-17-20(26)23(12-4-7-18(24)25)19(22-17)15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,24,25)/b17-13-.
What are the key properties of 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid?
4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid has a molecular weight of 413.27 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid is sourced from PubChem (CID 134824256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).