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

C28H33Cl2N3O5 — CID 58579116

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

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one (PubChem CID 58579116) has the molecular formula C28H33Cl2N3O5 and a molecular weight of 562.49 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one.

Molecular Properties

• Compound Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one
• PubChem CID: 58579116
• Molecular Formula: C28H33Cl2N3O5
• Molecular Weight: 562.49 g/mol
• Exact Mass: 561.18
• IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one
• SMILES: COCCOCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C28H33Cl2N3O5/c1-36-17-18-37-20-27(35)33-25-19-22(9-7-21(25)8-10-26(33)34)38-16-3-2-11-31-12-14-32(15-13-31)24-6-4-5-23(29)28(24)30/h4-10,19H,2-3,11-18,20H2,1H3
• InChIKey: HGSNHRYLKHPLGA-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 73.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	4.59
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]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one?

The IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one (CID 58579116) is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one.

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

The canonical SMILES for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one is COCCOCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one?

The InChIKey is HGSNHRYLKHPLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O5/c1-36-17-18-37-20-27(35)33-25-19-22(9-7-21(25)8-10-26(33)34)38-16-3-2-11-31-12-14-32(15-13-31)24-6-4-5-23(29)28(24)30/h4-10,19H,2-3,11-18,20H2,1H3.

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

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one has a molecular weight of 562.49 g/mol, XLogP of 4.59, 12 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]-1-[2-(2-methoxyethoxy)acetyl]quinolin-2-one is sourced from PubChem (CID 58579116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).