[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate

C45H59Cl2N3O4 — CID 76666337

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate (PubChem CID 76666337) has the molecular formula C45H59Cl2N3O4 and a molecular weight of 776.89 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate
• PubChem CID: 76666337
• Molecular Formula: C45H59Cl2N3O4
• Molecular Weight: 776.89 g/mol
• Exact Mass: 775.39
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate
• SMILES: CCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
• InChI: InChI=1S/C45H59Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-44(51)54-37-53-43-29-27-38-26-28-39(36-41(38)48-43)52-35-21-20-30-49-31-33-50(34-32-49)42-24-22-23-40(46)45(42)47/h4-5,7-8,10-11,13-14,16-17,22-24,26,28,36H,2-3,6,9,12,15,18-21,25,27,29-35,37H2,1H3
• InChIKey: YYKSVVVTQCCLKV-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.89
LogP ≤ 5	11.78
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'}, {'alert_name': 'isolated_alkene', '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 henicosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate (CID 76666337) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate is CCCC=CCC=CCC=CCC=CCC=CCCCC(=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 henicosa-5,8,11,14,17-pentaenoate?

The InChIKey is YYKSVVVTQCCLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-44(51)54-37-53-43-29-27-38-26-28-39(36-41(38)48-43)52-35-21-20-30-49-31-33-50(34-32-49)42-24-22-23-40(46)45(42)47/h4-5,7-8,10-11,13-14,16-17,22-24,26,28,36H,2-3,6,9,12,15,18-21,25,27,29-35,37H2,1H3.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl henicosa-5,8,11,14,17-pentaenoate has a molecular weight of 776.89 g/mol, XLogP of 11.78, 23 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 henicosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 76666337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).