2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C18H13Cl3N2O4S — CID 40910245

About 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 40910245) has the molecular formula C18H13Cl3N2O4S and a molecular weight of 459.74 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 40910245
• Molecular Formula: C18H13Cl3N2O4S
• Molecular Weight: 459.74 g/mol
• Exact Mass: 457.97
• IUPAC Name: 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
• SMILES: O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)OCCOc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C18H13Cl3N2O4S/c19-12-3-1-11(2-4-12)17-22-23-18(27-17)28-10-16(24)26-8-7-25-15-6-5-13(20)9-14(15)21/h1-6,9H,7-8,10H2
• InChIKey: SVZXQNJZDGLUDL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 40910245) is 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)OCCOc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?

The InChIKey is SVZXQNJZDGLUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O4S/c19-12-3-1-11(2-4-12)17-22-23-18(27-17)28-10-16(24)26-8-7-25-15-6-5-13(20)9-14(15)21/h1-6,9H,7-8,10H2.

What are the key properties of 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?

2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 459.74 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)ethyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 40910245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).