7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one

C29H37Cl2N3O6 — CID 134425062

About 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one (PubChem CID 134425062) has the molecular formula C29H37Cl2N3O6 and a molecular weight of 594.54 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one.

Molecular Properties

• Compound Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one
• PubChem CID: 134425062
• Molecular Formula: C29H37Cl2N3O6
• Molecular Weight: 594.54 g/mol
• Exact Mass: 593.21
• IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one
• SMILES: COCCOCC(O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C29H37Cl2N3O6/c1-37-17-18-38-20-28(36)40-21-34-26-19-23(9-7-22(26)8-10-27(34)35)39-16-3-2-11-32-12-14-33(15-13-32)25-6-4-5-24(30)29(25)31/h4-10,19,28,36H,2-3,11-18,20-21H2,1H3
• InChIKey: BSMLEKXULGGFJC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 85.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one?

The IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one (CID 134425062) is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one.

What is the SMILES notation for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one?

The canonical SMILES for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one is COCCOCC(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]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one?

The InChIKey is BSMLEKXULGGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O6/c1-37-17-18-38-20-28(36)40-21-34-26-19-23(9-7-22(26)8-10-27(34)35)39-16-3-2-11-32-12-14-33(15-13-32)25-6-4-5-24(30)29(25)31/h4-10,19,28,36H,2-3,11-18,20-21H2,1H3.

What are the key properties of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one?

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one has a molecular weight of 594.54 g/mol, XLogP of 4.24, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[[1-hydroxy-2-(2-methoxyethoxy)ethoxy]methyl]quinolin-2-one is sourced from PubChem (CID 134425062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).