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

C23H23Cl2N3O3 — CID 16557591

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

4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide (PubChem CID 16557591) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide
• PubChem CID: 16557591
• Molecular Formula: C23H23Cl2N3O3
• Molecular Weight: 460.36 g/mol
• Exact Mass: 459.11
• IUPAC Name: 4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide
• SMILES: Cc1cc(Cl)ccc1OCCCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1
• InChI: InChI=1S/C23H23Cl2N3O3/c1-15-13-16(24)8-11-20(15)30-12-4-7-22(29)28(17-9-10-17)14-21-26-27-23(31-21)18-5-2-3-6-19(18)25/h2-3,5-6,8,11,13,17H,4,7,9-10,12,14H2,1H3
• InChIKey: LCMASQNDOZEEOW-UHFFFAOYSA-N
• XLogP: 5.70
• 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	460.36
LogP ≤ 5	5.70
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-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide?

The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide (CID 16557591) is 4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide.

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

The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide is Cc1cc(Cl)ccc1OCCCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1.

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

The InChIKey is LCMASQNDOZEEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-15-13-16(24)8-11-20(15)30-12-4-7-22(29)28(17-9-10-17)14-21-26-27-23(31-21)18-5-2-3-6-19(18)25/h2-3,5-6,8,11,13,17H,4,7,9-10,12,14H2,1H3.

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

4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide has a molecular weight of 460.36 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbutanamide is sourced from PubChem (CID 16557591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).