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

C31H41Cl2N3O4 — CID 58097023

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate (PubChem CID 58097023) has the molecular formula C31H41Cl2N3O4 and a molecular weight of 590.59 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate
• PubChem CID: 58097023
• Molecular Formula: C31H41Cl2N3O4
• Molecular Weight: 590.59 g/mol
• Exact Mass: 589.25
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate
• SMILES: CCCCCCC(=O)OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
• InChI: InChI=1S/C31H41Cl2N3O4/c1-2-3-4-5-11-30(37)40-23-39-29-15-13-24-12-14-25(22-27(24)34-29)38-21-7-6-16-35-17-19-36(20-18-35)28-10-8-9-26(32)31(28)33/h8-10,12,14,22H,2-7,11,13,15-21,23H2,1H3
• InChIKey: DPLRILZIQJXPPZ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]oxymethyl heptanoate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate (CID 58097023) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate is CCCCCCC(=O)OCOC1=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]oxymethyl heptanoate?

The InChIKey is DPLRILZIQJXPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2N3O4/c1-2-3-4-5-11-30(37)40-23-39-29-15-13-24-12-14-25(22-27(24)34-29)38-21-7-6-16-35-17-19-36(20-18-35)28-10-8-9-26(32)31(28)33/h8-10,12,14,22H,2-7,11,13,15-21,23H2,1H3.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate has a molecular weight of 590.59 g/mol, XLogP of 7.44, 14 rotatable bonds, 0 hydrogen bond donors, and 7 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]oxymethyl heptanoate is sourced from PubChem (CID 58097023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).