methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate

C16H16N2O5 — CID 18670086

IUPACmethyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(OC(C)=O)c2nccn2C(C)=O)cc1
InChIInChI=1S/C16H16N2O5/c1-10(19)18-9-8-17-15(18)14(23-11(2)20)12-4-6-13(7-5-12)16(21)22-3/h4-9,14H,1-3H3
InChIKeyMHULUAFICWZAEA-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.98
Rot. Bonds4

About methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate

methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate (PubChem CID 18670086) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate
PubChem CID18670086
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(OC(C)=O)c2nccn2C(C)=O)cc1
InChIInChI=1S/C16H16N2O5/c1-10(19)18-9-8-17-15(18)14(23-11(2)20)12-4-6-13(7-5-12)16(21)22-3/h4-9,14H,1-3H3
InChIKeyMHULUAFICWZAEA-UHFFFAOYSA-N
XLogP1.98
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate?
The IUPAC name of methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate (CID 18670086) is methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate?
The canonical SMILES for methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate is COC(=O)c1ccc(C(OC(C)=O)c2nccn2C(C)=O)cc1.
What is the InChIKey of methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate?
The InChIKey is MHULUAFICWZAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10(19)18-9-8-17-15(18)14(23-11(2)20)12-4-6-13(7-5-12)16(21)22-3/h4-9,14H,1-3H3.
What are the key properties of methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate?
methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate has a molecular weight of 316.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-acetylimidazol-2-yl)-acetyloxymethyl]benzoate is sourced from PubChem (CID 18670086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).