ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate

C33H36N4O9 — CID 5196976

About ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate (PubChem CID 5196976) has the molecular formula C33H36N4O9 and a molecular weight of 632.67 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
• PubChem CID: 5196976
• Molecular Formula: C33H36N4O9
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.25
• IUPAC Name: ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)C(NC(=O)c3ccc4c(c3)OCO4)C(C)C)cc2OCC)cc1
• InChI: InChI=1S/C33H36N4O9/c1-5-42-27-15-21(7-13-25(27)44-18-29(38)35-24-11-8-22(9-12-24)33(41)43-6-2)17-34-37-32(40)30(20(3)4)36-31(39)23-10-14-26-28(16-23)46-19-45-26/h7-17,20,30H,5-6,18-19H2,1-4H3,(H,35,38)(H,36,39)(H,37,40)
• InChIKey: HPGQOHFGYLHPDC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 162.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate (CID 5196976) is ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNC(=O)C(NC(=O)c3ccc4c(c3)OCO4)C(C)C)cc2OCC)cc1.

What is the InChIKey of ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?

The InChIKey is HPGQOHFGYLHPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O9/c1-5-42-27-15-21(7-13-25(27)44-18-29(38)35-24-11-8-22(9-12-24)33(41)43-6-2)17-34-37-32(40)30(20(3)4)36-31(39)23-10-14-26-28(16-23)46-19-45-26/h7-17,20,30H,5-6,18-19H2,1-4H3,(H,35,38)(H,36,39)(H,37,40).

What are the key properties of ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate?

ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate has a molecular weight of 632.67 g/mol, XLogP of 3.91, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 5196976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).