(4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one

C13H14N2O2 — CID 136894136

IUPAC(4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(C)NC2=O)c1
InChIInChI=1S/C13H14N2O2/c1-3-17-11-6-4-5-10(7-11)8-12-13(16)15-9(2)14-12/h4-8H,3H2,1-2H3,(H,14,15,16)/b12-8+
InChIKeyICZVQRSXMRZDLP-XYOKQWHBSA-N
MW230.27 g/mol
LogP1.97
Rot. Bonds3

About (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one

(4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one (PubChem CID 136894136) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
PubChem CID136894136
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(C)NC2=O)c1
InChIInChI=1S/C13H14N2O2/c1-3-17-11-6-4-5-10(7-11)8-12-13(16)15-9(2)14-12/h4-8H,3H2,1-2H3,(H,14,15,16)/b12-8+
InChIKeyICZVQRSXMRZDLP-XYOKQWHBSA-N
XLogP1.97
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.97
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-ethoxyphenyl)methylidene]-2-(furan-2-yl)-1H-imidazol-5-one
CID 136894143
4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135485408
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979053
(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
CID 136893825
4-[(4-methoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
CID 137221885
(4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 137309259
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936490
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487
(4E)-4-[(3-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893809
(4E)-2-(2,6-dimethoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136893798
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936500

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one (CID 136894136) is (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one is CCOc1cccc(/C=C2/N=C(C)NC2=O)c1.
What is the InChIKey of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one?
The InChIKey is ICZVQRSXMRZDLP-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-11-6-4-5-10(7-11)8-12-13(16)15-9(2)14-12/h4-8H,3H2,1-2H3,(H,14,15,16)/b12-8+.
What are the key properties of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one?
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one has a molecular weight of 230.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one is sourced from PubChem (CID 136894136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).