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

C14H16N2O3 — CID 10848915

IUPACethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N2O3/c1-2-18-14(17)11-3-5-13(6-4-11)19-8-7-12-9-15-10-16-12/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)
InChIKeyABPLWFSNNTVIKC-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.21
Rot. Bonds6

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

ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate (PubChem CID 10848915) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate
PubChem CID10848915
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H16N2O3/c1-2-18-14(17)11-3-5-13(6-4-11)19-8-7-12-9-15-10-16-12/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)
InChIKeyABPLWFSNNTVIKC-UHFFFAOYSA-N
XLogP2.21
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate (CID 10848915) is ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate is CCOC(=O)c1ccc(OCCc2cnc[nH]2)cc1.
What is the InChIKey of ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate?
The InChIKey is ABPLWFSNNTVIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-18-14(17)11-3-5-13(6-4-11)19-8-7-12-9-15-10-16-12/h3-6,9-10H,2,7-8H2,1H3,(H,15,16).
What are the key properties of ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate?
ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate is sourced from PubChem (CID 10848915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).