4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C23H27Cl3N2O3 — CID 100709039

About 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100709039) has the molecular formula C23H27Cl3N2O3 and a molecular weight of 485.84 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100709039
• Molecular Formula: C23H27Cl3N2O3
• Molecular Weight: 485.84 g/mol
• Exact Mass: 484.11
• IUPAC Name: 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1
• InChI: InChI=1S/C23H27Cl3N2O3/c1-15(2)27-23(30)16(3)28(14-19-20(25)6-4-7-21(19)26)22(29)8-5-13-31-18-11-9-17(24)10-12-18/h4,6-7,9-12,15-16H,5,8,13-14H2,1-3H3,(H,27,30)/t16-/m1/s1
• InChIKey: MOMZZFAQKFUFOL-MRXNPFEDSA-N
• XLogP: 5.75
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.84
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100709039) is 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(Cl)cc1.

What is the InChIKey of 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is MOMZZFAQKFUFOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27Cl3N2O3/c1-15(2)27-23(30)16(3)28(14-19-20(25)6-4-7-21(19)26)22(29)8-5-13-31-18-11-9-17(24)10-12-18/h4,6-7,9-12,15-16H,5,8,13-14H2,1-3H3,(H,27,30)/t16-/m1/s1.

What are the key properties of 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 485.84 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100709039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).