1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine

C25H22FN3O2 — CID 143784157

About 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine

1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine (PubChem CID 143784157) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine
• PubChem CID: 143784157
• Molecular Formula: C25H22FN3O2
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.17
• IUPAC Name: 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine
• SMILES: C=C(N)c1ccc(-c2noc(-c3ccc(-c4ccccc4COC)c(C)c3)n2)cc1F
• InChI: InChI=1S/C25H22FN3O2/c1-15-12-18(9-10-20(15)22-7-5-4-6-19(22)14-30-3)25-28-24(29-31-25)17-8-11-21(16(2)27)23(26)13-17/h4-13H,2,14,27H2,1,3H3
• InChIKey: SMBYZBIIBOMHCY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 74.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine?

The IUPAC name of 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine (CID 143784157) is 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine.

What is the SMILES notation for 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine?

The canonical SMILES for 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine is C=C(N)c1ccc(-c2noc(-c3ccc(-c4ccccc4COC)c(C)c3)n2)cc1F.

What is the InChIKey of 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine?

The InChIKey is SMBYZBIIBOMHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-15-12-18(9-10-20(15)22-7-5-4-6-19(22)14-30-3)25-28-24(29-31-25)17-8-11-21(16(2)27)23(26)13-17/h4-13H,2,14,27H2,1,3H3.

What are the key properties of 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine?

1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine has a molecular weight of 415.47 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine is sourced from PubChem (CID 143784157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).