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

C31H33Cl2N3O3 — CID 56596851

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate (PubChem CID 56596851) has the molecular formula C31H33Cl2N3O3 and a molecular weight of 566.53 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate
• PubChem CID: 56596851
• Molecular Formula: C31H33Cl2N3O3
• Molecular Weight: 566.53 g/mol
• Exact Mass: 565.19
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate
• SMILES: O=C(Cc1ccccc1)OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
• InChI: InChI=1S/C31H33Cl2N3O3/c32-26-9-6-10-28(31(26)33)36-18-16-35(17-19-36)15-4-5-20-38-25-13-11-24-12-14-29(34-27(24)22-25)39-30(37)21-23-7-2-1-3-8-23/h1-3,6-11,13,22H,4-5,12,14-21H2
• InChIKey: PJDZSFXOEUMNPI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	6.74
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]-3,4-dihydroquinolin-2-yl] 2-phenylacetate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate (CID 56596851) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate is O=C(Cc1ccccc1)OC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1.

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

The InChIKey is PJDZSFXOEUMNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O3/c32-26-9-6-10-28(31(26)33)36-18-16-35(17-19-36)15-4-5-20-38-25-13-11-24-12-14-29(34-27(24)22-25)39-30(37)21-23-7-2-1-3-8-23/h1-3,6-11,13,22H,4-5,12,14-21H2.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate has a molecular weight of 566.53 g/mol, XLogP of 6.74, 9 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]-3,4-dihydroquinolin-2-yl] 2-phenylacetate is sourced from PubChem (CID 56596851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).