(4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one

C13H13FN2O — CID 136894760

IUPAC(4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one
SMILESCC(C)C1=N/C(=C/c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C13H13FN2O/c1-8(2)12-15-11(13(17)16-12)7-9-4-3-5-10(14)6-9/h3-8H,1-2H3,(H,15,16,17)/b11-7+
InChIKeyJRYVQOJSQHTPFA-YRNVUSSQSA-N
MW232.26 g/mol
LogP2.35
Rot. Bonds2

About (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one

(4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one (PubChem CID 136894760) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one
PubChem CID136894760
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name(4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one
SMILESCC(C)C1=N/C(=C/c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C13H13FN2O/c1-8(2)12-15-11(13(17)16-12)7-9-4-3-5-10(14)6-9/h3-8H,1-2H3,(H,15,16,17)/b11-7+
InChIKeyJRYVQOJSQHTPFA-YRNVUSSQSA-N
XLogP2.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(4-bromophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one
CID 136894654
(4E)-4-[(3-fluorophenyl)methylidene]-2-(2-phenylethyl)-1H-imidazol-5-one
CID 136894793
(4E)-2-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895030
(4E)-4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1H-imidazol-5-one
CID 136894615
(4Z)-2-propan-2-yl-4-[(2,4,6-trimethylphenyl)methylidene]-1H-imidazol-5-one
CID 136895621
(4E)-2-(4-fluorophenyl)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-1H-imidazol-5-one
CID 136895739
(4Z)-2-[4-(3-fluorophenyl)phenyl]-4-[(3-phenoxyphenyl)methylidene]-1H-imidazol-5-one
CID 176914429
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one
CID 136894502
5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2859210
(5E)-5-[(3-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 867623
(4E)-2-(3-chlorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1H-imidazol-5-one
CID 136894052
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136895123

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one (CID 136894760) is (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one is CC(C)C1=N/C(=C/c2cccc(F)c2)C(=O)N1.
What is the InChIKey of (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one?
The InChIKey is JRYVQOJSQHTPFA-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-8(2)12-15-11(13(17)16-12)7-9-4-3-5-10(14)6-9/h3-8H,1-2H3,(H,15,16,17)/b11-7+.
What are the key properties of (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one?
(4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one has a molecular weight of 232.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-fluorophenyl)methylidene]-2-propan-2-yl-1H-imidazol-5-one is sourced from PubChem (CID 136894760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).