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

C21H20ClFN2O3 — CID 95617858

IUPAC2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
SMILESC[C@H](Oc1ccc(F)cc1)c1nnc(C2(c3ccccc3Cl)CCOCC2)o1
InChIInChI=1S/C21H20ClFN2O3/c1-14(27-16-8-6-15(23)7-9-16)19-24-25-20(28-19)21(10-12-26-13-11-21)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3/t14-/m0/s1
InChIKeyPURAEXMQTZQIOQ-AWEZNQCLSA-N
MW402.85 g/mol
LogP5.10
Rot. Bonds5

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

2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole (PubChem CID 95617858) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
PubChem CID95617858
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
SMILESC[C@H](Oc1ccc(F)cc1)c1nnc(C2(c3ccccc3Cl)CCOCC2)o1
InChIInChI=1S/C21H20ClFN2O3/c1-14(27-16-8-6-15(23)7-9-16)19-24-25-20(28-19)21(10-12-26-13-11-21)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3/t14-/m0/s1
InChIKeyPURAEXMQTZQIOQ-AWEZNQCLSA-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-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole (CID 95617858) is 2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole is C[C@H](Oc1ccc(F)cc1)c1nnc(C2(c3ccccc3Cl)CCOCC2)o1.
What is the InChIKey of 2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
The InChIKey is PURAEXMQTZQIOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-14(27-16-8-6-15(23)7-9-16)19-24-25-20(28-19)21(10-12-26-13-11-21)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole?
2-[4-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-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-(2-chlorophenyl)oxan-4-yl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 95617858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).