5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole

C29H26F2N4O2 — CID 25144854

About 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole

5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 25144854) has the molecular formula C29H26F2N4O2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
• PubChem CID: 25144854
• Molecular Formula: C29H26F2N4O2
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.20
• IUPAC Name: 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
• SMILES: COc1cc(/C=C/C2=NOC(C)(c3ccc(F)cc3)N2Cc2ccccc2F)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H26F2N4O2/c1-20-17-34(19-32-20)26-14-8-21(16-27(26)36-3)9-15-28-33-37-29(2,23-10-12-24(30)13-11-23)35(28)18-22-6-4-5-7-25(22)31/h4-17,19H,18H2,1-3H3/b15-9+
• InChIKey: MKKHNFBAKMBJBD-OQLLNIDSSA-N
• XLogP: 6.20
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole?

The IUPAC name of 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole (CID 25144854) is 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole?

The canonical SMILES for 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole is COc1cc(/C=C/C2=NOC(C)(c3ccc(F)cc3)N2Cc2ccccc2F)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole?

The InChIKey is MKKHNFBAKMBJBD-OQLLNIDSSA-N. The full InChI is InChI=1S/C29H26F2N4O2/c1-20-17-34(19-32-20)26-14-8-21(16-27(26)36-3)9-15-28-33-37-29(2,23-10-12-24(30)13-11-23)35(28)18-22-6-4-5-7-25(22)31/h4-17,19H,18H2,1-3H3/b15-9+.

What are the key properties of 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole?

5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 500.55 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 25144854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).