2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole

C21H20ClFN2O3 — CID 56804076

IUPAC2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
SMILESCC(Oc1ccc(F)cc1)c1nnc(C2(c3ccc(Cl)cc3)CCOCC2)o1
InChIInChI=1S/C21H20ClFN2O3/c1-14(27-18-8-6-17(23)7-9-18)19-24-25-20(28-19)21(10-12-26-13-11-21)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3
InChIKeySZHFTUBUJHSJNJ-UHFFFAOYSA-N
MW402.85 g/mol
LogP5.10
Rot. Bonds5

About 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole

2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole (PubChem CID 56804076) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
PubChem CID56804076
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
SMILESCC(Oc1ccc(F)cc1)c1nnc(C2(c3ccc(Cl)cc3)CCOCC2)o1
InChIInChI=1S/C21H20ClFN2O3/c1-14(27-18-8-6-17(23)7-9-18)19-24-25-20(28-19)21(10-12-26-13-11-21)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3
InChIKeySZHFTUBUJHSJNJ-UHFFFAOYSA-N
XLogP5.10
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole (CID 56804076) is 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole is CC(Oc1ccc(F)cc1)c1nnc(C2(c3ccc(Cl)cc3)CCOCC2)o1.
What is the InChIKey of 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The InChIKey is SZHFTUBUJHSJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-14(27-18-8-6-17(23)7-9-18)19-24-25-20(28-19)21(10-12-26-13-11-21)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole has a molecular weight of 402.85 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)oxan-4-yl]-5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56804076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).