ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C26H21BrN2O6 — CID 6875141

About ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 6875141) has the molecular formula C26H21BrN2O6 and a molecular weight of 537.37 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 6875141
• Molecular Formula: C26H21BrN2O6
• Molecular Weight: 537.37 g/mol
• Exact Mass: 536.06
• IUPAC Name: ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccc(COc4ccc(Br)cc4)o3)o2)cc1
• InChI: InChI=1S/C26H21BrN2O6/c1-2-32-26(31)18-5-3-17(4-6-18)23-13-11-21(34-23)15-28-29-25(30)24-14-12-22(35-24)16-33-20-9-7-19(27)8-10-20/h3-15H,2,16H2,1H3,(H,29,30)/b28-15+
• InChIKey: TWTLDZQFSGZOJJ-RWPZCVJISA-N
• XLogP: 5.82
• TPSA: 103.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	5.82
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 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 6875141) is ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccc(COc4ccc(Br)cc4)o3)o2)cc1.

What is the InChIKey of ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The InChIKey is TWTLDZQFSGZOJJ-RWPZCVJISA-N. The full InChI is InChI=1S/C26H21BrN2O6/c1-2-32-26(31)18-5-3-17(4-6-18)23-13-11-21(34-23)15-28-29-25(30)24-14-12-22(35-24)16-33-20-9-7-19(27)8-10-20/h3-15H,2,16H2,1H3,(H,29,30)/b28-15+.

What are the key properties of ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 537.37 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(E)-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6875141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).