[2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate

C15H18N2O3 — CID 54200544

IUPAC[2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Oc2cn(C)cn2)c(C)c1C
InChIInChI=1S/C15H18N2O3/c1-9-6-13(20-14-7-17(5)8-16-14)10(2)11(3)15(9)19-12(4)18/h6-8H,1-5H3
InChIKeyPOXSJAZOTTXSJZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.06
Rot. Bonds3

About [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate

[2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate (PubChem CID 54200544) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate.

Molecular Properties

Compound Name[2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate
PubChem CID54200544
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name[2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Oc2cn(C)cn2)c(C)c1C
InChIInChI=1S/C15H18N2O3/c1-9-6-13(20-14-7-17(5)8-16-14)10(2)11(3)15(9)19-12(4)18/h6-8H,1-5H3
InChIKeyPOXSJAZOTTXSJZ-UHFFFAOYSA-N
XLogP3.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate?
The IUPAC name of [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate (CID 54200544) is [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate.
What is the SMILES notation for [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate?
The canonical SMILES for [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate is CC(=O)Oc1c(C)cc(Oc2cn(C)cn2)c(C)c1C.
What is the InChIKey of [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate?
The InChIKey is POXSJAZOTTXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-6-13(20-14-7-17(5)8-16-14)10(2)11(3)15(9)19-12(4)18/h6-8H,1-5H3.
What are the key properties of [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate?
[2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate has a molecular weight of 274.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,6-trimethyl-4-(1-methylimidazol-4-yl)oxyphenyl] acetate is sourced from PubChem (CID 54200544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).