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

C26H29FN4O3 — CID 56945991

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

5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-oxadiazole (PubChem CID 56945991) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-oxadiazole
• PubChem CID: 56945991
• Molecular Formula: C26H29FN4O3
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.22
• IUPAC Name: 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-oxadiazole
• SMILES: COCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC1(C)c1ccc(F)cc1
• InChI: InChI=1S/C26H29FN4O3/c1-19-17-30(18-28-19)23-12-6-20(16-24(23)33-4)7-13-25-29-34-26(2,31(25)14-5-15-32-3)21-8-10-22(27)11-9-21/h6-13,16-18H,5,14-15H2,1-4H3/b13-7+
• InChIKey: RKQWUFNXVWGBIH-NTUHNPAUSA-N
• XLogP: 4.90
• TPSA: 61.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-oxadiazole (CID 56945991) is 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-oxadiazole.

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

The canonical SMILES for 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-oxadiazole is COCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC1(C)c1ccc(F)cc1.

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

The InChIKey is RKQWUFNXVWGBIH-NTUHNPAUSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-19-17-30(18-28-19)23-12-6-20(16-24(23)33-4)7-13-25-29-34-26(2,31(25)14-5-15-32-3)21-8-10-22(27)11-9-21/h6-13,16-18H,5,14-15H2,1-4H3/b13-7+.

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

5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-oxadiazole has a molecular weight of 464.54 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 56945991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).