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

C26H31Cl2N3O3 — CID 176723102

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

3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal (PubChem CID 176723102) has the molecular formula C26H31Cl2N3O3 and a molecular weight of 504.46 g/mol. Its IUPAC name is 3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal.

Molecular Properties

• Compound Name: 3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal
• PubChem CID: 176723102
• Molecular Formula: C26H31Cl2N3O3
• Molecular Weight: 504.46 g/mol
• Exact Mass: 503.17
• IUPAC Name: 3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal
• SMILES: O=CCCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C26H31Cl2N3O3/c27-22-5-3-6-23(26(22)28)30-15-13-29(14-16-30)11-1-2-18-34-21-9-7-20-8-10-25(33)31(12-4-17-32)24(20)19-21/h3,5-7,9,17,19H,1-2,4,8,10-16,18H2
• InChIKey: XRXHDJJUMANSIO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal (CID 176723102) is 3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal.

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

The canonical SMILES for 3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal is O=CCCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

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

The InChIKey is XRXHDJJUMANSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O3/c27-22-5-3-6-23(26(22)28)30-15-13-29(14-16-30)11-1-2-18-34-21-9-7-20-8-10-25(33)31(12-4-17-32)24(20)19-21/h3,5-7,9,17,19H,1-2,4,8,10-16,18H2.

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

3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal has a molecular weight of 504.46 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal is sourced from PubChem (CID 176723102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).