[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate

C39H55Cl2N3O5 — CID 118410646

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate (PubChem CID 118410646) has the molecular formula C39H55Cl2N3O5 and a molecular weight of 716.79 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate
• PubChem CID: 118410646
• Molecular Formula: C39H55Cl2N3O5
• Molecular Weight: 716.79 g/mol
• Exact Mass: 715.35
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate
• SMILES: CCCCCCCCCCCCCCOC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C39H55Cl2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-29-48-39(46)49-31-44-36-30-33(21-19-32(36)20-22-37(44)45)47-28-15-13-23-42-24-26-43(27-25-42)35-18-16-17-34(40)38(35)41/h16-22,30H,2-15,23-29,31H2,1H3
• InChIKey: NBRFNEQNGBAARU-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 73.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate (CID 118410646) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate is CCCCCCCCCCCCCCOC(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate?

The InChIKey is NBRFNEQNGBAARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55Cl2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-29-48-39(46)49-31-44-36-30-33(21-19-32(36)20-22-37(44)45)47-28-15-13-23-42-24-26-43(27-25-42)35-18-16-17-34(40)38(35)41/h16-22,30H,2-15,23-29,31H2,1H3.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate has a molecular weight of 716.79 g/mol, XLogP of 10.10, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetradecyl carbonate is sourced from PubChem (CID 118410646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).