4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole

C29H28F2N4O2 — CID 70282682

About 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole

4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 70282682) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
• PubChem CID: 70282682
• Molecular Formula: C29H28F2N4O2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-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)N2CC2C=CC=CC2F)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H28F2N4O2/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/h4-17,19,22,25H,18H2,1-3H3/b15-9+
• InChIKey: GSCKECCQHZVIHT-OQLLNIDSSA-N
• XLogP: 5.94
• 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	502.57
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole?

The IUPAC name of 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole (CID 70282682) is 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole.

What is the SMILES notation for 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole?

The canonical SMILES for 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-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)N2CC2C=CC=CC2F)ccc1-n1cnc(C)c1.

What is the InChIKey of 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole?

The InChIKey is GSCKECCQHZVIHT-OQLLNIDSSA-N. The full InChI is InChI=1S/C29H28F2N4O2/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/h4-17,19,22,25H,18H2,1-3H3/b15-9+.

What are the key properties of 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole?

4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 502.57 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-fluorocyclohexa-2,4-dien-1-yl)methyl]-5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 70282682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).