(4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one

C17H14ClN3O — CID 136893335

IUPAC(4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(CCc2ccc(Cl)cc2)=N/C1=C/c1ccncc1
InChIInChI=1S/C17H14ClN3O/c18-14-4-1-12(2-5-14)3-6-16-20-15(17(22)21-16)11-13-7-9-19-10-8-13/h1-2,4-5,7-11H,3,6H2,(H,20,21,22)/b15-11+
InChIKeyFXUUIHLIBBKVRQ-RVDMUPIBSA-N
MW311.77 g/mol
LogP3.24
Rot. Bonds4

About (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one

(4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136893335) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
PubChem CID136893335
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name(4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(CCc2ccc(Cl)cc2)=N/C1=C/c1ccncc1
InChIInChI=1S/C17H14ClN3O/c18-14-4-1-12(2-5-14)3-6-16-20-15(17(22)21-16)11-13-7-9-19-10-8-13/h1-2,4-5,7-11H,3,6H2,(H,20,21,22)/b15-11+
InChIKeyFXUUIHLIBBKVRQ-RVDMUPIBSA-N
XLogP3.24
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.24
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)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4E)-4-benzylidene-2-[(4-chlorophenyl)methyl]-1H-imidazol-5-one
CID 136893375
(4E)-4-[(3-chlorophenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893964
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136895336
(4E)-2-[2-(3-chlorophenyl)ethyl]-4-[(4-ethylphenyl)methylidene]-1H-imidazol-5-one
CID 136893706
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(3-chlorophenyl)ethyl]-1H-imidazol-5-one
CID 136894695
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895339
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136894129
(4E)-2-[2-(3-chlorophenyl)ethyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895928
(4Z)-4-[(2-fluorophenyl)methylidene]-2-(2-phenylethyl)-1H-imidazol-5-one
CID 136893590
(4E)-4-benzylidene-2-[2-(2-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136893383
(4E)-4-[(3-fluorophenyl)methylidene]-2-(2-phenylethyl)-1H-imidazol-5-one
CID 136894793

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one (CID 136893335) is (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one is O=C1NC(CCc2ccc(Cl)cc2)=N/C1=C/c1ccncc1.
What is the InChIKey of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is FXUUIHLIBBKVRQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H14ClN3O/c18-14-4-1-12(2-5-14)3-6-16-20-15(17(22)21-16)11-13-7-9-19-10-8-13/h1-2,4-5,7-11H,3,6H2,(H,20,21,22)/b15-11+.
What are the key properties of (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 311.77 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[2-(4-chlorophenyl)ethyl]-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136893335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).