(4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one

C17H13ClN2O2 — CID 135517587

IUPAC(4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3Cl)NC2=O)cc1
InChIInChI=1S/C17H13ClN2O2/c1-22-12-8-6-11(7-9-12)10-15-17(21)20-16(19-15)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20,21)/b15-10+
InChIKeyYOABVVANAIRPDN-XNTDXEJSSA-N
MW312.76 g/mol
LogP3.27
Rot. Bonds3

About (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one

(4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 135517587) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one
PubChem CID135517587
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name(4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3Cl)NC2=O)cc1
InChIInChI=1S/C17H13ClN2O2/c1-22-12-8-6-11(7-9-12)10-15-17(21)20-16(19-15)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20,21)/b15-10+
InChIKeyYOABVVANAIRPDN-XNTDXEJSSA-N
XLogP3.27
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one (CID 135517587) is (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one is COc1ccc(/C=C2/N=C(c3ccccc3Cl)NC2=O)cc1.
What is the InChIKey of (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is YOABVVANAIRPDN-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-22-12-8-6-11(7-9-12)10-15-17(21)20-16(19-15)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20,21)/b15-10+.
What are the key properties of (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one?
(4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 312.76 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 135517587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).