4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde

C73H59F3N6O8 — CID 87121968

About 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde

4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde (PubChem CID 87121968) has the molecular formula C73H59F3N6O8 and a molecular weight of 1205.30 g/mol. Its IUPAC name is 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
• PubChem CID: 87121968
• Molecular Formula: C73H59F3N6O8
• Molecular Weight: 1205.30 g/mol
• Exact Mass: 1204.43
• IUPAC Name: 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
• SMILES: COCc1cc(-c2nc(-c3ccc(C=O)c(C)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3ccc(C=O)cc3C)no2)ccc1-c1ccccc1C.Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1C(F)(F)F
• InChI: InChI=1S/2C25H22N2O3.C23H15F3N2O2/c1-16-6-4-5-7-21(16)23-11-9-19(13-20(23)15-29-3)25-26-24(27-30-25)22-10-8-18(14-28)12-17(22)2;1-16-6-4-5-7-22(16)23-11-10-19(13-21(23)15-29-3)25-26-24(27-30-25)18-8-9-20(14-28)17(2)12-18;1-14-4-2-3-5-18(14)19-11-10-17(12-20(19)23(24,25)26)22-27-21(28-30-22)16-8-6-15(13-29)7-9-16/h2*4-14H,15H2,1-3H3;2-13H,1H3
• InChIKey: SDGZJEWZPZJEKI-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 186.43 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.30
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?

The IUPAC name of 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde (CID 87121968) is 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde.

What is the SMILES notation for 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?

The canonical SMILES for 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde is COCc1cc(-c2nc(-c3ccc(C=O)c(C)c3)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3ccc(C=O)cc3C)no2)ccc1-c1ccccc1C.Cc1ccccc1-c1ccc(-c2nc(-c3ccc(C=O)cc3)no2)cc1C(F)(F)F.

What is the InChIKey of 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?

The InChIKey is SDGZJEWZPZJEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22N2O3.C23H15F3N2O2/c1-16-6-4-5-7-21(16)23-11-9-19(13-20(23)15-29-3)25-26-24(27-30-25)22-10-8-18(14-28)12-17(22)2;1-16-6-4-5-7-22(16)23-11-10-19(13-21(23)15-29-3)25-26-24(27-30-25)18-8-9-20(14-28)17(2)12-18;1-14-4-2-3-5-18(14)19-11-10-17(12-20(19)23(24,25)26)22-27-21(28-30-22)16-8-6-15(13-29)7-9-16/h2*4-14H,15H2,1-3H3;2-13H,1H3.

What are the key properties of 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?

4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde has a molecular weight of 1205.30 g/mol, XLogP of 17.50, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzaldehyde;4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylbenzaldehyde;4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde is sourced from PubChem (CID 87121968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).