propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate

C24H29BrN2O6 — CID 17189749

About propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate

propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 17189749) has the molecular formula C24H29BrN2O6 and a molecular weight of 521.41 g/mol. Its IUPAC name is propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

• Compound Name: propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
• PubChem CID: 17189749
• Molecular Formula: C24H29BrN2O6
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.12
• IUPAC Name: propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
• SMILES: CCCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2ccc(C(C)CC)cc2Br)cc1
• InChI: InChI=1S/C24H29BrN2O6/c1-4-12-31-24(30)17-6-9-19(10-7-17)32-14-22(28)26-27-23(29)15-33-21-11-8-18(13-20(21)25)16(3)5-2/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: CIQPHSOMSPAFGI-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?

The IUPAC name of propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 17189749) is propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate.

What is the SMILES notation for propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?

The canonical SMILES for propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NNC(=O)COc2ccc(C(C)CC)cc2Br)cc1.

What is the InChIKey of propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?

The InChIKey is CIQPHSOMSPAFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O6/c1-4-12-31-24(30)17-6-9-19(10-7-17)32-14-22(28)26-27-23(29)15-33-21-11-8-18(13-20(21)25)16(3)5-2/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,26,28)(H,27,29).

What are the key properties of propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate?

propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 521.41 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 17189749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).