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

C23H26CaCl2N3O6P — CID 56597019

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

calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate (PubChem CID 56597019) has the molecular formula C23H26CaCl2N3O6P and a molecular weight of 582.43 g/mol. Its IUPAC name is calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate.

Molecular Properties

• Compound Name: calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate
• PubChem CID: 56597019
• Molecular Formula: C23H26CaCl2N3O6P
• Molecular Weight: 582.43 g/mol
• Exact Mass: 581.06
• IUPAC Name: calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate
• SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1OP(=O)([O-])[O-].[Ca+2]
• InChI: InChI=1S/C23H28Cl2N3O6P.Ca/c24-19-4-3-5-20(23(19)25)27-13-11-26(12-14-27)10-1-2-15-33-18-8-6-17-7-9-22(29)28(21(17)16-18)34-35(30,31)32;/h3-6,8,16H,1-2,7,9-15H2,(H2,30,31,32);/q;+2/p-2
• InChIKey: XUFXHYFPHFAXFX-UHFFFAOYSA-L
• XLogP: 2.63
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.43
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate (CID 56597019) is calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate.

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

The canonical SMILES for calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate is O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1OP(=O)([O-])[O-].[Ca+2].

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

The InChIKey is XUFXHYFPHFAXFX-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H28Cl2N3O6P.Ca/c24-19-4-3-5-20(23(19)25)27-13-11-26(12-14-27)10-1-2-15-33-18-8-6-17-7-9-22(29)28(21(17)16-18)34-35(30,31)32;/h3-6,8,16H,1-2,7,9-15H2,(H2,30,31,32);/q;+2/p-2.

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

calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate has a molecular weight of 582.43 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate is sourced from PubChem (CID 56597019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).