[4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol

C21H16F2N2O3S — CID 68525865

IUPAC[4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol
SMILESCCc1cc(CO)sc1-c1noc(-c2ccc(Oc3cccc(F)c3)c(F)c2)n1
InChIInChI=1S/C21H16F2N2O3S/c1-2-12-8-16(11-26)29-19(12)20-24-21(28-25-20)13-6-7-18(17(23)9-13)27-15-5-3-4-14(22)10-15/h3-10,26H,2,11H2,1H3
InChIKeyMVBXRHARXYOMHL-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.59
Rot. Bonds6

About [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol

[4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol (PubChem CID 68525865) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name[4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol
PubChem CID68525865
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name[4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol
SMILESCCc1cc(CO)sc1-c1noc(-c2ccc(Oc3cccc(F)c3)c(F)c2)n1
InChIInChI=1S/C21H16F2N2O3S/c1-2-12-8-16(11-26)29-19(12)20-24-21(28-25-20)13-6-7-18(17(23)9-13)27-15-5-3-4-14(22)10-15/h3-10,26H,2,11H2,1H3
InChIKeyMVBXRHARXYOMHL-UHFFFAOYSA-N
XLogP5.59
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol?
The IUPAC name of [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol (CID 68525865) is [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol.
What is the SMILES notation for [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol?
The canonical SMILES for [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol is CCc1cc(CO)sc1-c1noc(-c2ccc(Oc3cccc(F)c3)c(F)c2)n1.
What is the InChIKey of [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol?
The InChIKey is MVBXRHARXYOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-2-12-8-16(11-26)29-19(12)20-24-21(28-25-20)13-6-7-18(17(23)9-13)27-15-5-3-4-14(22)10-15/h3-10,26H,2,11H2,1H3.
What are the key properties of [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol?
[4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol has a molecular weight of 414.43 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[5-[3-fluoro-4-(3-fluorophenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methanol is sourced from PubChem (CID 68525865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).