ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate

C17H16N2O3 — CID 142499848

IUPACethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(-n3cnc(C4CC4)c3)cc2o1
InChIInChI=1S/C17H16N2O3/c1-2-21-17(20)16-7-12-5-6-13(8-15(12)22-16)19-9-14(18-10-19)11-3-4-11/h5-11H,2-4H2,1H3
InChIKeyUJAAZZHRWJFSTL-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.67
Rot. Bonds4

About ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate

ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate (PubChem CID 142499848) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate
PubChem CID142499848
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nameethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(-n3cnc(C4CC4)c3)cc2o1
InChIInChI=1S/C17H16N2O3/c1-2-21-17(20)16-7-12-5-6-13(8-15(12)22-16)19-9-14(18-10-19)11-3-4-11/h5-11H,2-4H2,1H3
InChIKeyUJAAZZHRWJFSTL-UHFFFAOYSA-N
XLogP3.67
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate (CID 142499848) is ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2ccc(-n3cnc(C4CC4)c3)cc2o1.
What is the InChIKey of ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate?
The InChIKey is UJAAZZHRWJFSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-21-17(20)16-7-12-5-6-13(8-15(12)22-16)19-9-14(18-10-19)11-3-4-11/h5-11H,2-4H2,1H3.
What are the key properties of ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate?
ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 142499848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).