ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate

C17H15FN2O3 — CID 142499912

IUPACethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2c(-n3cnc(C4CC4)c3)c(F)ccc2o1
InChIInChI=1S/C17H15FN2O3/c1-2-22-17(21)15-7-11-14(23-15)6-5-12(18)16(11)20-8-13(19-9-20)10-3-4-10/h5-10H,2-4H2,1H3
InChIKeyZEXUIHZMLFTFCK-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.81
Rot. Bonds4

About ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate

ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate (PubChem CID 142499912) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate
PubChem CID142499912
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Nameethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2c(-n3cnc(C4CC4)c3)c(F)ccc2o1
InChIInChI=1S/C17H15FN2O3/c1-2-22-17(21)15-7-11-14(23-15)6-5-12(18)16(11)20-8-13(19-9-20)10-3-4-10/h5-10H,2-4H2,1H3
InChIKeyZEXUIHZMLFTFCK-UHFFFAOYSA-N
XLogP3.81
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate (CID 142499912) is ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2c(-n3cnc(C4CC4)c3)c(F)ccc2o1.
What is the InChIKey of ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate?
The InChIKey is ZEXUIHZMLFTFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-2-22-17(21)15-7-11-14(23-15)6-5-12(18)16(11)20-8-13(19-9-20)10-3-4-10/h5-10H,2-4H2,1H3.
What are the key properties of ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate?
ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 142499912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).