methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate

C13H9FN2O3 — CID 142499884

IUPACmethyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(-n3cnc(F)c3)cccc2o1
InChIInChI=1S/C13H9FN2O3/c1-18-13(17)11-5-8-9(3-2-4-10(8)19-11)16-6-12(14)15-7-16/h2-7H,1H3
InChIKeyVMXOGYVQDBXLMW-UHFFFAOYSA-N
MW260.22 g/mol
LogP2.54
Rot. Bonds2

About methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate

methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate (PubChem CID 142499884) has the molecular formula C13H9FN2O3 and a molecular weight of 260.22 g/mol. Its IUPAC name is methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate
PubChem CID142499884
Molecular FormulaC13H9FN2O3
Molecular Weight260.22 g/mol
Exact Mass260.06
IUPAC Namemethyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2c(-n3cnc(F)c3)cccc2o1
InChIInChI=1S/C13H9FN2O3/c1-18-13(17)11-5-8-9(3-2-4-10(8)19-11)16-6-12(14)15-7-16/h2-7H,1H3
InChIKeyVMXOGYVQDBXLMW-UHFFFAOYSA-N
XLogP2.54
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate (CID 142499884) is methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate is COC(=O)c1cc2c(-n3cnc(F)c3)cccc2o1.
What is the InChIKey of methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate?
The InChIKey is VMXOGYVQDBXLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3/c1-18-13(17)11-5-8-9(3-2-4-10(8)19-11)16-6-12(14)15-7-16/h2-7H,1H3.
What are the key properties of methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate?
methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate has a molecular weight of 260.22 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoroimidazol-1-yl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 142499884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).