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

C27H29FN4O3 — CID 25145407

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

5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 25145407) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• PubChem CID: 25145407
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• SMILES: COc1cc(/C=C/C2=NOC(C)(c3ccc(F)cc3)N2CC2CCCO2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H29FN4O3/c1-19-16-31(18-29-19)24-12-6-20(15-25(24)33-3)7-13-26-30-35-27(2,21-8-10-22(28)11-9-21)32(26)17-23-5-4-14-34-23/h6-13,15-16,18,23H,4-5,14,17H2,1-3H3/b13-7+
• InChIKey: XSBIUYGOXHMWNB-NTUHNPAUSA-N
• XLogP: 5.04
• TPSA: 61.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole (CID 25145407) is 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-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]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole is COc1cc(/C=C/C2=NOC(C)(c3ccc(F)cc3)N2CC2CCCO2)ccc1-n1cnc(C)c1.

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

The InChIKey is XSBIUYGOXHMWNB-NTUHNPAUSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-19-16-31(18-29-19)24-12-6-20(15-25(24)33-3)7-13-26-30-35-27(2,21-8-10-22(28)11-9-21)32(26)17-23-5-4-14-34-23/h6-13,15-16,18,23H,4-5,14,17H2,1-3H3/b13-7+.

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

5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 476.55 g/mol, XLogP of 5.04, 7 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]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 25145407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).