[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate

C28H35Cl2N3O4 — CID 164995367

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate (PubChem CID 164995367) has the molecular formula C28H35Cl2N3O4 and a molecular weight of 548.51 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate
• PubChem CID: 164995367
• Molecular Formula: C28H35Cl2N3O4
• Molecular Weight: 548.51 g/mol
• Exact Mass: 547.20
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)ON1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C28H35Cl2N3O4/c1-3-20(2)28(35)37-33-25-19-22(11-9-21(25)10-12-26(33)34)36-18-5-4-13-31-14-16-32(17-15-31)24-8-6-7-23(29)27(24)30/h6-9,11,19-20H,3-5,10,12-18H2,1-2H3
• InChIKey: HMCGVGZSTJXEJA-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate (CID 164995367) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate is CCC(C)C(=O)ON1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate?

The InChIKey is HMCGVGZSTJXEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O4/c1-3-20(2)28(35)37-33-25-19-22(11-9-21(25)10-12-26(33)34)36-18-5-4-13-31-14-16-32(17-15-31)24-8-6-7-23(29)27(24)30/h6-9,11,19-20H,3-5,10,12-18H2,1-2H3.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate has a molecular weight of 548.51 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate is sourced from PubChem (CID 164995367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).