1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone

C31H29Cl3N2O2 — CID 143238032

About 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone

1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone (PubChem CID 143238032) has the molecular formula C31H29Cl3N2O2 and a molecular weight of 567.94 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone
• PubChem CID: 143238032
• Molecular Formula: C31H29Cl3N2O2
• Molecular Weight: 567.94 g/mol
• Exact Mass: 566.13
• IUPAC Name: 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone
• SMILES: C/C=C\C=C/C=C/Oc1ccccc1CC(=O)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C31H29Cl3N2O2/c1-2-3-4-5-8-19-38-30-10-7-6-9-24(30)20-31(37)35-17-18-36(28-16-15-26(33)21-27(28)34)29(22-35)23-11-13-25(32)14-12-23/h2-16,19,21,29H,17-18,20,22H2,1H3/b3-2-,5-4-,19-8+
• InChIKey: BIHWIZPGFVINRZ-OLJUOIBKSA-N
• XLogP: 8.30
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.94
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone?

The IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone (CID 143238032) is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone.

What is the SMILES notation for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone?

The canonical SMILES for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone is C/C=C\C=C/C=C/Oc1ccccc1CC(=O)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone?

The InChIKey is BIHWIZPGFVINRZ-OLJUOIBKSA-N. The full InChI is InChI=1S/C31H29Cl3N2O2/c1-2-3-4-5-8-19-38-30-10-7-6-9-24(30)20-31(37)35-17-18-36(28-16-15-26(33)21-27(28)34)29(22-35)23-11-13-25(32)14-12-23/h2-16,19,21,29H,17-18,20,22H2,1H3/b3-2-,5-4-,19-8+.

What are the key properties of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone?

1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone has a molecular weight of 567.94 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]phenyl]ethanone is sourced from PubChem (CID 143238032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).