ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate

C18H19N3O5 — CID 162653147

IUPACethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)COn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)OCC
InChIInChI=1S/C18H19N3O5/c1-4-24-15(22)11-26-21-16(18(23)25-5-2)12(3)20-17(21)14-8-6-7-13(9-14)10-19/h6-9H,4-5,11H2,1-3H3
InChIKeyPNQPPWJTAFQVFB-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.90
Rot. Bonds7

About ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate

ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate (PubChem CID 162653147) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate
PubChem CID162653147
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Nameethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)COn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)OCC
InChIInChI=1S/C18H19N3O5/c1-4-24-15(22)11-26-21-16(18(23)25-5-2)12(3)20-17(21)14-8-6-7-13(9-14)10-19/h6-9H,4-5,11H2,1-3H3
InChIKeyPNQPPWJTAFQVFB-UHFFFAOYSA-N
XLogP1.90
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate (CID 162653147) is ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate is CCOC(=O)COn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate?
The InChIKey is PNQPPWJTAFQVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-4-24-15(22)11-26-21-16(18(23)25-5-2)12(3)20-17(21)14-8-6-7-13(9-14)10-19/h6-9H,4-5,11H2,1-3H3.
What are the key properties of ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate?
ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanophenyl)-3-(2-ethoxy-2-oxoethoxy)-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 162653147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).