tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C24H36N2O8S — CID 177191463

About tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 177191463) has the molecular formula C24H36N2O8S and a molecular weight of 512.63 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 177191463
• Molecular Formula: C24H36N2O8S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.22
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CSc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc2)o1
• InChI: InChI=1S/C24H36N2O8S/c1-24(2,3)34-21(27)9-10-28-11-12-29-13-14-30-15-16-31-17-18-32-20-7-5-19(6-8-20)22-25-26-23(33-22)35-4/h5-8H,9-18H2,1-4H3
• InChIKey: CHNQUIWCNXVXIQ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 111.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 177191463) is tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CSc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc2)o1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is CHNQUIWCNXVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O8S/c1-24(2,3)34-21(27)9-10-28-11-12-29-13-14-30-15-16-31-17-18-32-20-7-5-19(6-8-20)22-25-26-23(33-22)35-4/h5-8H,9-18H2,1-4H3.

What are the key properties of tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 512.63 g/mol, XLogP of 3.64, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 177191463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).