4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide

C23H25Cl2N3O3 — CID 112794817

About 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide

4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide (PubChem CID 112794817) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide
• PubChem CID: 112794817
• Molecular Formula: C23H25Cl2N3O3
• Molecular Weight: 462.38 g/mol
• Exact Mass: 461.13
• IUPAC Name: 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide
• SMILES: Cc1cc(OCCCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)ccc1Cl
• InChI: InChI=1S/C23H25Cl2N3O3/c1-15(2)28(14-21-26-27-23(31-21)18-7-4-5-8-20(18)25)22(29)9-6-12-30-17-10-11-19(24)16(3)13-17/h4-5,7-8,10-11,13,15H,6,9,12,14H2,1-3H3
• InChIKey: PROZXGUTZZTXOE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide?

The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide (CID 112794817) is 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide.

What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide?

The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide is Cc1cc(OCCCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)ccc1Cl.

What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide?

The InChIKey is PROZXGUTZZTXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-15(2)28(14-21-26-27-23(31-21)18-7-4-5-8-20(18)25)22(29)9-6-12-30-17-10-11-19(24)16(3)13-17/h4-5,7-8,10-11,13,15H,6,9,12,14H2,1-3H3.

What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide?

4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide has a molecular weight of 462.38 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 112794817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).