3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one

C13H12N2O2 — CID 57031813

IUPAC3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one
SMILESCOC(=Cc1ncc[nH]1)C(=O)c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-17-11(9-12-14-7-8-15-12)13(16)10-5-3-2-4-6-10/h2-9H,1H3,(H,14,15)
InChIKeyZCYIGRNJOYUJME-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.28
Rot. Bonds4

About 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one

3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one (PubChem CID 57031813) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one
PubChem CID57031813
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one
SMILESCOC(=Cc1ncc[nH]1)C(=O)c1ccccc1
InChIInChI=1S/C13H12N2O2/c1-17-11(9-12-14-7-8-15-12)13(16)10-5-3-2-4-6-10/h2-9H,1H3,(H,14,15)
InChIKeyZCYIGRNJOYUJME-UHFFFAOYSA-N
XLogP2.28
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-2-yl)-1-phenylprop-2-en-1-one
CID 57095346
3-hydroxy-2-(1H-imidazol-2-yl)-1-phenylprop-2-en-1-one
CID 2526010
N-[(Z)-1H-imidazol-2-ylmethylideneamino]benzamide
CID 137321091
(E)-2-(1H-imidazol-2-yl)-1-methoxyethenolate
CID 177470134
1-(4-aminophenyl)-2-methoxy-3-phenylprop-2-en-1-one
CID 154349590
(E)-3-(1H-imidazol-2-yl)-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 18782918
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 57177678
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
2-phenylpropan-2-yl 1H-imidazole-2-carboperoxoate
CID 139777627
2-[2-(4-fluorophenyl)-3,3-dimethylbut-1-enyl]-1H-imidazole;hydrochloride
CID 70587272
1,2-diphenylethane-1,2-dione bromide
CID 86754555

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one (CID 57031813) is 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one is COC(=Cc1ncc[nH]1)C(=O)c1ccccc1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one?
The InChIKey is ZCYIGRNJOYUJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-17-11(9-12-14-7-8-15-12)13(16)10-5-3-2-4-6-10/h2-9H,1H3,(H,14,15).
What are the key properties of 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one?
3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one has a molecular weight of 228.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one is sourced from PubChem (CID 57031813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).