methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate

C13H14N2O3 — CID 10014793

IUPACmethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCc2cnc[nH]2)cc1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)10-2-4-12(5-3-10)18-7-6-11-8-14-9-15-11/h2-5,8-9H,6-7H2,1H3,(H,14,15)
InChIKeySDTWMCSAEQUZEK-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.82
Rot. Bonds5

About methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate

methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate (PubChem CID 10014793) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate
PubChem CID10014793
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCc2cnc[nH]2)cc1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)10-2-4-12(5-3-10)18-7-6-11-8-14-9-15-11/h2-5,8-9H,6-7H2,1H3,(H,14,15)
InChIKeySDTWMCSAEQUZEK-UHFFFAOYSA-N
XLogP1.82
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate (CID 10014793) is methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate is COC(=O)c1ccc(OCCc2cnc[nH]2)cc1.
What is the InChIKey of methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate?
The InChIKey is SDTWMCSAEQUZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-13(16)10-2-4-12(5-3-10)18-7-6-11-8-14-9-15-11/h2-5,8-9H,6-7H2,1H3,(H,14,15).
What are the key properties of methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate?
methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate has a molecular weight of 246.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate is sourced from PubChem (CID 10014793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).