ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate

C24H29Cl2N3O6 — CID 66616284

About ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate

ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate (PubChem CID 66616284) has the molecular formula C24H29Cl2N3O6 and a molecular weight of 526.42 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate
• PubChem CID: 66616284
• Molecular Formula: C24H29Cl2N3O6
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.14
• IUPAC Name: ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H29Cl2N3O6/c1-2-33-23(30)17-35-22-9-8-18(16-21(22)29(31)32)34-15-4-3-10-27-11-13-28(14-12-27)20-7-5-6-19(25)24(20)26/h5-9,16H,2-4,10-15,17H2,1H3
• InChIKey: WMGKQUMNTOBWKX-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 94.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate (CID 66616284) is ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate is CCOC(=O)COc1ccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate?

The InChIKey is WMGKQUMNTOBWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6/c1-2-33-23(30)17-35-22-9-8-18(16-21(22)29(31)32)34-15-4-3-10-27-11-13-28(14-12-27)20-7-5-6-19(25)24(20)26/h5-9,16H,2-4,10-15,17H2,1H3.

What are the key properties of ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate?

ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate has a molecular weight of 526.42 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate is sourced from PubChem (CID 66616284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).