7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one

C41H51Cl2N3O3 — CID 58579190

About 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one (PubChem CID 58579190) has the molecular formula C41H51Cl2N3O3 and a molecular weight of 704.78 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one.

Molecular Properties

• Compound Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one
• PubChem CID: 58579190
• Molecular Formula: C41H51Cl2N3O3
• Molecular Weight: 704.78 g/mol
• Exact Mass: 703.33
• IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C41H51Cl2N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-39(47)46-38-33-35(25-23-34(38)24-26-40(46)48)49-32-18-17-27-44-28-30-45(31-29-44)37-21-19-20-36(42)41(37)43/h3-4,6-7,9-10,12-13,19-21,23-26,33H,2,5,8,11,14-18,22,27-32H2,1H3/b4-3-,7-6-,10-9-,13-12-
• InChIKey: BAMRDORWAXFDMV-LTKCOYKYSA-N
• XLogP: 10.30
• TPSA: 54.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one?

The IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one (CID 58579190) is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one.

What is the SMILES notation for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one?

The canonical SMILES for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one?

The InChIKey is BAMRDORWAXFDMV-LTKCOYKYSA-N. The full InChI is InChI=1S/C41H51Cl2N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-39(47)46-38-33-35(25-23-34(38)24-26-40(46)48)49-32-18-17-27-44-28-30-45(31-29-44)37-21-19-20-36(42)41(37)43/h3-4,6-7,9-10,12-13,19-21,23-26,33H,2,5,8,11,14-18,22,27-32H2,1H3/b4-3-,7-6-,10-9-,13-12-.

What are the key properties of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one?

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one has a molecular weight of 704.78 g/mol, XLogP of 10.30, 19 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]-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]quinolin-2-one is sourced from PubChem (CID 58579190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).