(4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one

C15H16N2O2 — CID 136893396

IUPAC(4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one
SMILESO=C1NC(C2CCOCC2)=N/C1=C/c1ccccc1
InChIInChI=1S/C15H16N2O2/c18-15-13(10-11-4-2-1-3-5-11)16-14(17-15)12-6-8-19-9-7-12/h1-5,10,12H,6-9H2,(H,16,17,18)/b13-10+
InChIKeyWFECUGMXMSZDNC-JLHYYAGUSA-N
MW256.31 g/mol
LogP1.98
Rot. Bonds2

About (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one

(4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one (PubChem CID 136893396) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one
PubChem CID136893396
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one
SMILESO=C1NC(C2CCOCC2)=N/C1=C/c1ccccc1
InChIInChI=1S/C15H16N2O2/c18-15-13(10-11-4-2-1-3-5-11)16-14(17-15)12-6-8-19-9-7-12/h1-5,10,12H,6-9H2,(H,16,17,18)/b13-10+
InChIKeyWFECUGMXMSZDNC-JLHYYAGUSA-N
XLogP1.98
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.98
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

(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136895344
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893293
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136894648
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-cyclopentyl-1H-imidazol-5-one
CID 136894286
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136894498
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
CID 136894603
(4Z)-2-cyclopropyl-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
CID 135934938
(4Z)-4-[(2-chlorophenyl)methylidene]-2-cyclopropyl-1H-imidazol-5-one
CID 136893879
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
(4E)-2-cyclobutyl-4-(pyridin-2-ylmethylidene)-1H-imidazol-5-one
CID 136893231
(4Z)-4-[(2-chlorophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136893922
(4E)-2-cyclopentyl-4-[(2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136893767

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one?
The IUPAC name of (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one (CID 136893396) is (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one is O=C1NC(C2CCOCC2)=N/C1=C/c1ccccc1.
What is the InChIKey of (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one?
The InChIKey is WFECUGMXMSZDNC-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-15-13(10-11-4-2-1-3-5-11)16-14(17-15)12-6-8-19-9-7-12/h1-5,10,12H,6-9H2,(H,16,17,18)/b13-10+.
What are the key properties of (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one?
(4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one has a molecular weight of 256.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one is sourced from PubChem (CID 136893396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).