methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate

C19H24N2O4 — CID 54454199

IUPACmethyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate
SMILESCCCCc1ncc(C(COC(C)=O)c2ccc(C(=O)OC)cc2)[nH]1
InChIInChI=1S/C19H24N2O4/c1-4-5-6-18-20-11-17(21-18)16(12-25-13(2)22)14-7-9-15(10-8-14)19(23)24-3/h7-11,16H,4-6,12H2,1-3H3,(H,20,21)
InChIKeyWXALFESRIJZARG-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.23
Rot. Bonds8

About methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate

methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate (PubChem CID 54454199) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate
PubChem CID54454199
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate
SMILESCCCCc1ncc(C(COC(C)=O)c2ccc(C(=O)OC)cc2)[nH]1
InChIInChI=1S/C19H24N2O4/c1-4-5-6-18-20-11-17(21-18)16(12-25-13(2)22)14-7-9-15(10-8-14)19(23)24-3/h7-11,16H,4-6,12H2,1-3H3,(H,20,21)
InChIKeyWXALFESRIJZARG-UHFFFAOYSA-N
XLogP3.23
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate (CID 54454199) is methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate is CCCCc1ncc(C(COC(C)=O)c2ccc(C(=O)OC)cc2)[nH]1.
What is the InChIKey of methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate?
The InChIKey is WXALFESRIJZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-4-5-6-18-20-11-17(21-18)16(12-25-13(2)22)14-7-9-15(10-8-14)19(23)24-3/h7-11,16H,4-6,12H2,1-3H3,(H,20,21).
What are the key properties of methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate?
methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate has a molecular weight of 344.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-acetyloxy-1-(2-butyl-1H-imidazol-5-yl)ethyl]benzoate is sourced from PubChem (CID 54454199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).