(4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one

C17H13ClN2O — CID 136893375

IUPAC(4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one
SMILESO=C1NC(Cc2ccc(Cl)cc2)=N/C1=C/c1ccccc1
InChIInChI=1S/C17H13ClN2O/c18-14-8-6-13(7-9-14)11-16-19-15(17(21)20-16)10-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20,21)/b15-10+
InChIKeyCCYLGXJCAJXRGJ-XNTDXEJSSA-N
MW296.76 g/mol
LogP3.45
Rot. Bonds3

About (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one

(4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one (PubChem CID 136893375) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one
PubChem CID136893375
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name(4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one
SMILESO=C1NC(Cc2ccc(Cl)cc2)=N/C1=C/c1ccccc1
InChIInChI=1S/C17H13ClN2O/c18-14-8-6-13(7-9-14)11-16-19-15(17(21)20-16)10-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20,21)/b15-10+
InChIKeyCCYLGXJCAJXRGJ-XNTDXEJSSA-N
XLogP3.45
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.45
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

(4Z)-2-[(4-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893587
(4E)-2-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
CID 136893104
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893335
(4E)-2-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylidene]-1H-imidazol-5-one
CID 136895542
(4E)-2-benzyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 136893155
(4E)-4-benzylidene-2-[2-(2-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136893383
(4E)-4-[(3-bromophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1H-imidazol-5-one
CID 136894631
(4E)-4-[(3-chlorophenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893964
(4E)-2-[2-(3-chlorophenyl)ethyl]-4-[(4-ethylphenyl)methylidene]-1H-imidazol-5-one
CID 136893706
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136895915
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-chlorophenyl)ethyl]-1H-imidazol-5-one
CID 136894695

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one?
The IUPAC name of (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one (CID 136893375) is (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one is O=C1NC(Cc2ccc(Cl)cc2)=N/C1=C/c1ccccc1.
What is the InChIKey of (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one?
The InChIKey is CCYLGXJCAJXRGJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-14-8-6-13(7-9-14)11-16-19-15(17(21)20-16)10-12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20,21)/b15-10+.
What are the key properties of (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one?
(4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one has a molecular weight of 296.76 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one is sourced from PubChem (CID 136893375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).