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

C40H59Cl2N3O4 — CID 153290467

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl hexadecanoate (PubChem CID 153290467) has the molecular formula C40H59Cl2N3O4 and a molecular weight of 716.84 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl hexadecanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl hexadecanoate
• PubChem CID: 153290467
• Molecular Formula: C40H59Cl2N3O4
• Molecular Weight: 716.84 g/mol
• Exact Mass: 715.39
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCOC1=Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1
• InChI: InChI=1S/C40H59Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-39(46)49-32-48-38-24-22-33-21-23-34(31-36(33)43-38)47-30-16-15-25-44-26-28-45(29-27-44)37-19-17-18-35(41)40(37)42/h17-19,21,23,31H,2-16,20,22,24-30,32H2,1H3
• InChIKey: MQRATWPRVVZYLN-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	10.95
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 hexadecanoate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl hexadecanoate (CID 153290467) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl hexadecanoate.

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

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

The InChIKey is MQRATWPRVVZYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-39(46)49-32-48-38-24-22-33-21-23-34(31-36(33)43-38)47-30-16-15-25-44-26-28-45(29-27-44)37-19-17-18-35(41)40(37)42/h17-19,21,23,31H,2-16,20,22,24-30,32H2,1H3.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl hexadecanoate has a molecular weight of 716.84 g/mol, XLogP of 10.95, 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 hexadecanoate is sourced from PubChem (CID 153290467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).