(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one

C15H14Cl2N2O2 — CID 136895344

IUPAC(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
SMILESO=C1NC(C2CCOCC2)=N/C1=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2/c16-11-2-1-9(7-12(11)17)8-13-15(20)19-14(18-13)10-3-5-21-6-4-10/h1-2,7-8,10H,3-6H2,(H,18,19,20)/b13-8+
InChIKeyJIRXIENIOPPXAH-MDWZMJQESA-N
MW325.19 g/mol
LogP3.29
Rot. Bonds2

About (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one

(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one (PubChem CID 136895344) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.19 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
PubChem CID136895344
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.19 g/mol
Exact Mass324.04
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
SMILESO=C1NC(C2CCOCC2)=N/C1=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2/c16-11-2-1-9(7-12(11)17)8-13-15(20)19-14(18-13)10-3-5-21-6-4-10/h1-2,7-8,10H,3-6H2,(H,18,19,20)/b13-8+
InChIKeyJIRXIENIOPPXAH-MDWZMJQESA-N
XLogP3.29
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.29
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-benzylidene-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136893396
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893293
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136894498
(4Z)-4-[(2-chlorophenyl)methylidene]-2-cyclopropyl-1H-imidazol-5-one
CID 136893879
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136894648
(4Z)-2-cyclobutyl-4-[(2,4-dichlorophenyl)methylidene]-1H-imidazol-5-one
CID 136895292
(4E)-2-cyclohexyl-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894294
(4Z)-4-[(2-chlorophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136893922
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-cyclopentyl-1H-imidazol-5-one
CID 136894286
(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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one (CID 136895344) is (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one is O=C1NC(C2CCOCC2)=N/C1=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one?
The InChIKey is JIRXIENIOPPXAH-MDWZMJQESA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c16-11-2-1-9(7-12(11)17)8-13-15(20)19-14(18-13)10-3-5-21-6-4-10/h1-2,7-8,10H,3-6H2,(H,18,19,20)/b13-8+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one?
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one has a molecular weight of 325.19 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one is sourced from PubChem (CID 136895344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).