1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone

C13H14N2O3 — CID 1082694

IUPAC1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone
SMILESCOc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1
InChIInChI=1S/C13H14N2O3/c1-8-12(9(2)16)15(17)13(14-8)10-4-6-11(18-3)7-5-10/h4-7,17H,1-3H3
InChIKeyFIMVOUAMAMVCTN-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.31
Rot. Bonds3

About 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone

1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone (PubChem CID 1082694) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone
PubChem CID1082694
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone
SMILESCOc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1
InChIInChI=1S/C13H14N2O3/c1-8-12(9(2)16)15(17)13(14-8)10-4-6-11(18-3)7-5-10/h4-7,17H,1-3H3
InChIKeyFIMVOUAMAMVCTN-UHFFFAOYSA-N
XLogP2.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone (CID 1082694) is 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone is COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1.
What is the InChIKey of 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone?
The InChIKey is FIMVOUAMAMVCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-12(9(2)16)15(17)13(14-8)10-4-6-11(18-3)7-5-10/h4-7,17H,1-3H3.
What are the key properties of 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone?
1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone has a molecular weight of 246.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2-(4-methoxyphenyl)-5-methylimidazol-4-yl]ethanone is sourced from PubChem (CID 1082694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).