2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

C19H19FN2O4S — CID 42887759

IUPAC2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(OCCSc2nnc(C(C)Oc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C19H19FN2O4S/c1-13(25-17-5-3-14(20)4-6-17)18-21-22-19(26-18)27-12-11-24-16-9-7-15(23-2)8-10-16/h3-10,13H,11-12H2,1-2H3
InChIKeyVUDMKHDTQXFHDB-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.53
Rot. Bonds9

About 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole

2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 42887759) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID42887759
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(OCCSc2nnc(C(C)Oc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C19H19FN2O4S/c1-13(25-17-5-3-14(20)4-6-17)18-21-22-19(26-18)27-12-11-24-16-9-7-15(23-2)8-10-16/h3-10,13H,11-12H2,1-2H3
InChIKeyVUDMKHDTQXFHDB-UHFFFAOYSA-N
XLogP4.53
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 42887759) is 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is COc1ccc(OCCSc2nnc(C(C)Oc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is VUDMKHDTQXFHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-13(25-17-5-3-14(20)4-6-17)18-21-22-19(26-18)27-12-11-24-16-9-7-15(23-2)8-10-16/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 390.44 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 42887759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).