[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate

C42H57Cl2N3O4 — CID 76666373

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate (PubChem CID 76666373) has the molecular formula C42H57Cl2N3O4 and a molecular weight of 738.84 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate
• PubChem CID: 76666373
• Molecular Formula: C42H57Cl2N3O4
• Molecular Weight: 738.84 g/mol
• Exact Mass: 737.37
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
• InChI: InChI=1S/C42H57Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-41(48)51-34-50-40-26-24-35-23-25-36(33-38(35)45-40)49-32-18-17-27-46-28-30-47(31-29-46)39-21-19-20-37(43)42(39)44/h3-4,6-7,9-10,19-21,23,25,33H,2,5,8,11-18,22,24,26-32,34H2,1H3
• InChIKey: SVHYDKKQIKBKHK-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.84
LogP ≤ 5	11.06
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 octadeca-9,12,15-trienoate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate (CID 76666373) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=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 octadeca-9,12,15-trienoate?

The InChIKey is SVHYDKKQIKBKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-41(48)51-34-50-40-26-24-35-23-25-36(33-38(35)45-40)49-32-18-17-27-46-28-30-47(31-29-46)39-21-19-20-37(43)42(39)44/h3-4,6-7,9-10,19-21,23,25,33H,2,5,8,11-18,22,24,26-32,34H2,1H3.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl octadeca-9,12,15-trienoate has a molecular weight of 738.84 g/mol, XLogP of 11.06, 22 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 octadeca-9,12,15-trienoate is sourced from PubChem (CID 76666373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).