methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate

C20H15FN2O5 — CID 68684289

IUPACmethyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3noc(C)n3)c(OC)cc12
InChIInChI=1S/C20H15FN2O5/c1-10-22-19(23-28-10)14-9-16-13(8-15(14)25-2)17(20(24)26-3)18(27-16)11-4-6-12(21)7-5-11/h4-9H,1-3H3
InChIKeyZAHGMPNMERAMCE-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.39
Rot. Bonds4

About methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate

methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate (PubChem CID 68684289) has the molecular formula C20H15FN2O5 and a molecular weight of 382.35 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate
PubChem CID68684289
Molecular FormulaC20H15FN2O5
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3noc(C)n3)c(OC)cc12
InChIInChI=1S/C20H15FN2O5/c1-10-22-19(23-28-10)14-9-16-13(8-15(14)25-2)17(20(24)26-3)18(27-16)11-4-6-12(21)7-5-11/h4-9H,1-3H3
InChIKeyZAHGMPNMERAMCE-UHFFFAOYSA-N
XLogP4.39
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate (CID 68684289) is methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3noc(C)n3)c(OC)cc12.
What is the InChIKey of methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate?
The InChIKey is ZAHGMPNMERAMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5/c1-10-22-19(23-28-10)14-9-16-13(8-15(14)25-2)17(20(24)26-3)18(27-16)11-4-6-12(21)7-5-11/h4-9H,1-3H3.
What are the key properties of methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate?
methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate has a molecular weight of 382.35 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-5-methoxy-6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 68684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).