ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate

C30H29Br2N3O6 — CID 72572572

About ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate (PubChem CID 72572572) has the molecular formula C30H29Br2N3O6 and a molecular weight of 687.39 g/mol. Its IUPAC name is ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate
• PubChem CID: 72572572
• Molecular Formula: C30H29Br2N3O6
• Molecular Weight: 687.39 g/mol
• Exact Mass: 685.04
• IUPAC Name: ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)COc2c(Br)cc(C=NNC(=O)c3cccc(Oc4ccccc4)c3)cc2Br)CC1
• InChI: InChI=1S/C30H29Br2N3O6/c1-2-39-30(38)21-11-13-35(14-12-21)27(36)19-40-28-25(31)15-20(16-26(28)32)18-33-34-29(37)22-7-6-10-24(17-22)41-23-8-4-3-5-9-23/h3-10,15-18,21H,2,11-14,19H2,1H3,(H,34,37)
• InChIKey: HWIHKSQRUALQTO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.39
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate (CID 72572572) is ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2c(Br)cc(C=NNC(=O)c3cccc(Oc4ccccc4)c3)cc2Br)CC1.

What is the InChIKey of ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate?

The InChIKey is HWIHKSQRUALQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Br2N3O6/c1-2-39-30(38)21-11-13-35(14-12-21)27(36)19-40-28-25(31)15-20(16-26(28)32)18-33-34-29(37)22-7-6-10-24(17-22)41-23-8-4-3-5-9-23/h3-10,15-18,21H,2,11-14,19H2,1H3,(H,34,37).

What are the key properties of ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate?

ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate has a molecular weight of 687.39 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[2,6-dibromo-4-[[(3-phenoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 72572572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).