[4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate

C15H16N2O4 — CID 134109867

IUPAC[4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(C)c(C)n2OC(C)=O)cc1
InChIInChI=1S/C15H16N2O4/c1-9-10(2)17(21-12(4)19)15(16-9)13-5-7-14(8-6-13)20-11(3)18/h5-8H,1-4H3
InChIKeyXNTGQDBCTMZNIU-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.07
Rot. Bonds3

About [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate

[4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate (PubChem CID 134109867) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate
PubChem CID134109867
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name[4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(C)c(C)n2OC(C)=O)cc1
InChIInChI=1S/C15H16N2O4/c1-9-10(2)17(21-12(4)19)15(16-9)13-5-7-14(8-6-13)20-11(3)18/h5-8H,1-4H3
InChIKeyXNTGQDBCTMZNIU-UHFFFAOYSA-N
XLogP2.07
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) acetate;zinc
CID 159589232
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 144750250
(4-acridin-2-ylphenyl) acetate
CID 139787124
[3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate
CID 174639379
[4-(3-ethyl-4-oxoquinazolin-2-yl)phenyl] acetate
CID 118509700
[4-(4-methylsulfanylphenyl)phenyl] acetate
CID 143021486
[4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 118041982
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
(2-phenylphenanthro[9,10-d]imidazol-3-yl) acetate
CID 14029044
(4-chlorophenyl) acetate
CID 13410

Frequently Asked Questions

What is the IUPAC name of [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate?
The IUPAC name of [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate (CID 134109867) is [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc(C)c(C)n2OC(C)=O)cc1.
What is the InChIKey of [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate?
The InChIKey is XNTGQDBCTMZNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-10(2)17(21-12(4)19)15(16-9)13-5-7-14(8-6-13)20-11(3)18/h5-8H,1-4H3.
What are the key properties of [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate?
[4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate has a molecular weight of 288.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-acetyloxy-4,5-dimethylimidazol-2-yl)phenyl] acetate is sourced from PubChem (CID 134109867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).