tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane

C24H27F2N3O3 — CID 162722736

About tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane

tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane (PubChem CID 162722736) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane
• PubChem CID: 162722736
• Molecular Formula: C24H27F2N3O3
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.20
• IUPAC Name: tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane
• SMILES: C=Cc1cc(F)c(Cc2noc(-c3cccc(NC(=O)OC(C)(C)C)c3)n2)c(F)c1.CC
• InChI: InChI=1S/C22H21F2N3O3.C2H6/c1-5-13-9-17(23)16(18(24)10-13)12-19-26-20(30-27-19)14-7-6-8-15(11-14)25-21(28)29-22(2,3)4;1-2/h5-11H,1,12H2,2-4H3,(H,25,28);1-2H3
• InChIKey: ZLRQAFSQKJLIHH-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane (CID 162722736) is tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane is C=Cc1cc(F)c(Cc2noc(-c3cccc(NC(=O)OC(C)(C)C)c3)n2)c(F)c1.CC.

What is the InChIKey of tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane?

The InChIKey is ZLRQAFSQKJLIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3.C2H6/c1-5-13-9-17(23)16(18(24)10-13)12-19-26-20(30-27-19)14-7-6-8-15(11-14)25-21(28)29-22(2,3)4;1-2/h5-11H,1,12H2,2-4H3,(H,25,28);1-2H3.

What are the key properties of tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane?

tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane has a molecular weight of 443.49 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[(4-ethenyl-2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]carbamate;ethane is sourced from PubChem (CID 162722736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).