1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate

C22H19N3O5 — CID 55389999

About 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55389999) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 55389999
• Molecular Formula: C22H19N3O5
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.13
• IUPAC Name: 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
• SMILES: Cc1ccc(-c2nnc(C(C)OC(=O)CCN3C(=O)c4ccccc4C3=O)o2)cc1
• InChI: InChI=1S/C22H19N3O5/c1-13-7-9-15(10-8-13)20-24-23-19(30-20)14(2)29-18(26)11-12-25-21(27)16-5-3-4-6-17(16)22(25)28/h3-10,14H,11-12H2,1-2H3
• InChIKey: RIMOXJUAWAPEGC-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 102.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 55389999) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc(-c2nnc(C(C)OC(=O)CCN3C(=O)c4ccccc4C3=O)o2)cc1.

What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is RIMOXJUAWAPEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13-7-9-15(10-8-13)20-24-23-19(30-20)14(2)29-18(26)11-12-25-21(27)16-5-3-4-6-17(16)22(25)28/h3-10,14H,11-12H2,1-2H3.

What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate?

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 405.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55389999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).