2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole

C20H16ClFN4O2 — CID 164907768

IUPAC2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole
SMILESCCCCc1noc(-c2ccc(-c3nnc(-c4cccc(Cl)c4F)o3)cc2)n1
InChIInChI=1S/C20H16ClFN4O2/c1-2-3-7-16-23-18(28-26-16)12-8-10-13(11-9-12)19-24-25-20(27-19)14-5-4-6-15(21)17(14)22/h4-6,8-11H,2-3,7H2,1H3
InChIKeyFSTLYHYEWHQRTQ-UHFFFAOYSA-N
MW398.83 g/mol
LogP5.59
Rot. Bonds6

About 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole

2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 164907768) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole
PubChem CID164907768
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Name2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole
SMILESCCCCc1noc(-c2ccc(-c3nnc(-c4cccc(Cl)c4F)o3)cc2)n1
InChIInChI=1S/C20H16ClFN4O2/c1-2-3-7-16-23-18(28-26-16)12-8-10-13(11-9-12)19-24-25-20(27-19)14-5-4-6-15(21)17(14)22/h4-6,8-11H,2-3,7H2,1H3
InChIKeyFSTLYHYEWHQRTQ-UHFFFAOYSA-N
XLogP5.59
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.83
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole (CID 164907768) is 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole is CCCCc1noc(-c2ccc(-c3nnc(-c4cccc(Cl)c4F)o3)cc2)n1.
What is the InChIKey of 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is FSTLYHYEWHQRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c1-2-3-7-16-23-18(28-26-16)12-8-10-13(11-9-12)19-24-25-20(27-19)14-5-4-6-15(21)17(14)22/h4-6,8-11H,2-3,7H2,1H3.
What are the key properties of 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole?
2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 398.83 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-butyl-1,2,4-oxadiazol-5-yl)phenyl]-5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 164907768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).