3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide

C26H24Br2Cl2N4O3 — CID 72514443

About 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72514443) has the molecular formula C26H24Br2Cl2N4O3 and a molecular weight of 671.22 g/mol. Its IUPAC name is 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
• PubChem CID: 72514443
• Molecular Formula: C26H24Br2Cl2N4O3
• Molecular Weight: 671.22 g/mol
• Exact Mass: 667.96
• IUPAC Name: 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
• SMILES: O=C(NN=Cc1cc(Br)c(OCCN2CCN(c3ccc(Cl)cc3)CC2)c(Br)c1)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C26H24Br2Cl2N4O3/c27-21-13-17(16-31-32-26(36)18-1-6-24(35)23(30)15-18)14-22(28)25(21)37-12-11-33-7-9-34(10-8-33)20-4-2-19(29)3-5-20/h1-6,13-16,35H,7-12H2,(H,32,36)
• InChIKey: RISDPHYEVUKNDT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.22
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide (CID 72514443) is 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide.

What is the SMILES notation for 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide?

The canonical SMILES for 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide is O=C(NN=Cc1cc(Br)c(OCCN2CCN(c3ccc(Cl)cc3)CC2)c(Br)c1)c1ccc(O)c(Cl)c1.

What is the InChIKey of 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide?

The InChIKey is RISDPHYEVUKNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2Cl2N4O3/c27-21-13-17(16-31-32-26(36)18-1-6-24(35)23(30)15-18)14-22(28)25(21)37-12-11-33-7-9-34(10-8-33)20-4-2-19(29)3-5-20/h1-6,13-16,35H,7-12H2,(H,32,36).

What are the key properties of 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide?

3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 671.22 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[3,5-dibromo-4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72514443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).