[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C22H19FN2O5 — CID 8600673

IUPAC[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)O[C@H](C)c2nnc(-c3ccc(F)cc3)o2)oc2ccccc12
InChIInChI=1S/C22H19FN2O5/c1-3-27-12-17-16-6-4-5-7-18(16)29-19(17)22(26)28-13(2)20-24-25-21(30-20)14-8-10-15(23)11-9-14/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1
InChIKeySZICOAQBSZPQFW-CYBMUJFWSA-N
MW410.40 g/mol
LogP5.08
Rot. Bonds7

About [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 8600673) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID8600673
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Name[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)O[C@H](C)c2nnc(-c3ccc(F)cc3)o2)oc2ccccc12
InChIInChI=1S/C22H19FN2O5/c1-3-27-12-17-16-6-4-5-7-18(16)29-19(17)22(26)28-13(2)20-24-25-21(30-20)14-8-10-15(23)11-9-14/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1
InChIKeySZICOAQBSZPQFW-CYBMUJFWSA-N
XLogP5.08
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7630369
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 9060583
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 8602918
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416196
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8640179
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate
CID 9417146
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960975
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988123
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate
CID 9415797
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824658
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 9065294

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 8600673) is [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)O[C@H](C)c2nnc(-c3ccc(F)cc3)o2)oc2ccccc12.
What is the InChIKey of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is SZICOAQBSZPQFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19FN2O5/c1-3-27-12-17-16-6-4-5-7-18(16)29-19(17)22(26)28-13(2)20-24-25-21(30-20)14-8-10-15(23)11-9-14/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8600673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).