5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole

C27H29FN4O2 — CID 25144285

About 5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole

5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole (PubChem CID 25144285) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole
• PubChem CID: 25144285
• Molecular Formula: C27H29FN4O2
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.23
• IUPAC Name: 5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole
• SMILES: COCCCN1C(/C=C2\CCc3cc(-n4cnc(C)c4)ccc32)=NOC1(C)c1ccc(F)cc1
• InChI: InChI=1S/C27H29FN4O2/c1-19-17-31(18-29-19)24-11-12-25-20(15-24)5-6-21(25)16-26-30-34-27(2,32(26)13-4-14-33-3)22-7-9-23(28)10-8-22/h7-12,15-18H,4-6,13-14H2,1-3H3/b21-16+
• InChIKey: DITHLLZZODLNHK-LTGZKZEYSA-N
• XLogP: 5.20
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole?

The IUPAC name of 5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole (CID 25144285) is 5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole.

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

The canonical SMILES for 5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole is COCCCN1C(/C=C2\CCc3cc(-n4cnc(C)c4)ccc32)=NOC1(C)c1ccc(F)cc1.

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

The InChIKey is DITHLLZZODLNHK-LTGZKZEYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-19-17-31(18-29-19)24-11-12-25-20(15-24)5-6-21(25)16-26-30-34-27(2,32(26)13-4-14-33-3)22-7-9-23(28)10-8-22/h7-12,15-18H,4-6,13-14H2,1-3H3/b21-16+.

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

5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole has a molecular weight of 460.55 g/mol, XLogP of 5.20, 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-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25144285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).