7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane

C29H34Cl2N3O2P — CID 174534037

About 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane (PubChem CID 174534037) has the molecular formula C29H34Cl2N3O2P and a molecular weight of 558.49 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane.

Molecular Properties

• Compound Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane
• PubChem CID: 174534037
• Molecular Formula: C29H34Cl2N3O2P
• Molecular Weight: 558.49 g/mol
• Exact Mass: 557.18
• IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane
• SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1.Pc1ccccc1
• InChI: InChI=1S/C23H27Cl2N3O2.C6H7P/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18;7-6-4-2-1-3-5-6/h3-6,8,16H,1-2,7,9-15H2,(H,26,29);1-5H,7H2
• InChIKey: LUJBVTJGRJNVMS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane?

The IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane (CID 174534037) is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane.

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

The canonical SMILES for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane is O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1.Pc1ccccc1.

What is the InChIKey of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane?

The InChIKey is LUJBVTJGRJNVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2.C6H7P/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18;7-6-4-2-1-3-5-6/h3-6,8,16H,1-2,7,9-15H2,(H,26,29);1-5H,7H2.

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

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane has a molecular weight of 558.49 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane is sourced from PubChem (CID 174534037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).