[2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate

C29H28BrN3O6 — CID 126406879

About [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate

[2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate (PubChem CID 126406879) has the molecular formula C29H28BrN3O6 and a molecular weight of 594.46 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate
• PubChem CID: 126406879
• Molecular Formula: C29H28BrN3O6
• Molecular Weight: 594.46 g/mol
• Exact Mass: 593.12
• IUPAC Name: [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Br)c1OC(C)=O
• InChI: InChI=1S/C29H28BrN3O6/c1-5-36-27-15-21(14-25(30)28(27)38-20(4)34)16-31-32-29(35)26-13-12-24(39-26)17-37-23-10-8-22(9-11-23)33-18(2)6-7-19(33)3/h6-16H,5,17H2,1-4H3,(H,32,35)/b31-16+
• InChIKey: JYJKBPPASWQJAZ-WCMJOSRZSA-N
• XLogP: 6.12
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.46
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate?

The IUPAC name of [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate (CID 126406879) is [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate.

What is the SMILES notation for [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate?

The canonical SMILES for [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Br)c1OC(C)=O.

What is the InChIKey of [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate?

The InChIKey is JYJKBPPASWQJAZ-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H28BrN3O6/c1-5-36-27-15-21(14-25(30)28(27)38-20(4)34)16-31-32-29(35)26-13-12-24(39-26)17-37-23-10-8-22(9-11-23)33-18(2)6-7-19(33)3/h6-16H,5,17H2,1-4H3,(H,32,35)/b31-16+.

What are the key properties of [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate?

[2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate has a molecular weight of 594.46 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate is sourced from PubChem (CID 126406879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).