[2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C24H17Br3N2O7 — CID 2833211

About [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2833211) has the molecular formula C24H17Br3N2O7 and a molecular weight of 685.12 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 2833211
• Molecular Formula: C24H17Br3N2O7
• Molecular Weight: 685.12 g/mol
• Exact Mass: 681.86
• IUPAC Name: [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: COc1ccc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2OC(=O)c2ccc3c(c2)OCO3)c(Br)c1
• InChI: InChI=1S/C24H17Br3N2O7/c1-32-16-3-5-19(17(26)9-16)33-11-22(30)29-28-10-14-6-15(25)8-18(27)23(14)36-24(31)13-2-4-20-21(7-13)35-12-34-20/h2-10H,11-12H2,1H3,(H,29,30)
• InChIKey: GMADGVXMRVLFJI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 104.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.12
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 2833211) is [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is COc1ccc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2OC(=O)c2ccc3c(c2)OCO3)c(Br)c1.

What is the InChIKey of [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is GMADGVXMRVLFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br3N2O7/c1-32-16-3-5-19(17(26)9-16)33-11-22(30)29-28-10-14-6-15(25)8-18(27)23(14)36-24(31)13-2-4-20-21(7-13)35-12-34-20/h2-10H,11-12H2,1H3,(H,29,30).

What are the key properties of [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 685.12 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2833211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).