methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate

C17H18N4O4 — CID 138009454

IUPACmethyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2noc(CCc3nccn3C)n2)c1
InChIInChI=1S/C17H18N4O4/c1-21-9-8-18-15(21)6-7-16-19-14(20-25-16)11-24-13-5-3-4-12(10-13)17(22)23-2/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyDITNQUIMHRDLSK-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.95
Rot. Bonds7

About methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate

methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate (PubChem CID 138009454) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate
PubChem CID138009454
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namemethyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2noc(CCc3nccn3C)n2)c1
InChIInChI=1S/C17H18N4O4/c1-21-9-8-18-15(21)6-7-16-19-14(20-25-16)11-24-13-5-3-4-12(10-13)17(22)23-2/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyDITNQUIMHRDLSK-UHFFFAOYSA-N
XLogP1.95
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate with MolForge

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Related Compounds

methyl 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 52618291
methyl 3-[[5-[[1-(aminomethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 120842271
2-[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]acetic acid
CID 61495355
methyl 3-[[5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate;hydrochloride
CID 120842254
methyl 3-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]benzoate
CID 56933238
methyl 3-[[5-(1-piperidin-3-ylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 120842283
methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
CID 114528693
N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenoxybenzamide
CID 91784694
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenol
CID 61497436
methyl 3-ethoxybenzoate
CID 3267781
methyl 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60724693
N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(2-methylpropoxy)benzamide
CID 55766270

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate (CID 138009454) is methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate is COC(=O)c1cccc(OCc2noc(CCc3nccn3C)n2)c1.
What is the InChIKey of methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate?
The InChIKey is DITNQUIMHRDLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-21-9-8-18-15(21)6-7-16-19-14(20-25-16)11-24-13-5-3-4-12(10-13)17(22)23-2/h3-5,8-10H,6-7,11H2,1-2H3.
What are the key properties of methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate?
methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate has a molecular weight of 342.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[2-(1-methylimidazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate is sourced from PubChem (CID 138009454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).