5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide

C28H36Cl3N3O5 — CID 70135746

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide (PubChem CID 70135746) has the molecular formula C28H36Cl3N3O5 and a molecular weight of 600.97 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
• PubChem CID: 70135746
• Molecular Formula: C28H36Cl3N3O5
• Molecular Weight: 600.97 g/mol
• Exact Mass: 599.17
• IUPAC Name: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
• SMILES: CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.COCCN(C(=O)CCl)c1c(C)cccc1C
• InChI: InChI=1S/C15H18Cl2N2O3.C13H18ClNO2/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h6-8H,1-5H3;4-6H,7-9H2,1-3H3
• InChIKey: KWJGSSSCUKPPJM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 86.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide?

The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide (CID 70135746) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.COCCN(C(=O)CCl)c1c(C)cccc1C.

What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide?

The InChIKey is KWJGSSSCUKPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C13H18ClNO2/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h6-8H,1-5H3;4-6H,7-9H2,1-3H3.

What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide?

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 600.97 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 70135746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).