[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate

C29H27Br2N3O6 — CID 126409553

About [2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate

[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate (PubChem CID 126409553) has the molecular formula C29H27Br2N3O6 and a molecular weight of 673.36 g/mol. Its IUPAC name is [2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate
• PubChem CID: 126409553
• Molecular Formula: C29H27Br2N3O6
• Molecular Weight: 673.36 g/mol
• Exact Mass: 671.03
• IUPAC Name: [2,3-dibromo-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)c(Br)c(Br)c1OC(C)=O
• InChI: InChI=1S/C29H27Br2N3O6/c1-5-37-25-14-20(26(30)27(31)28(25)39-19(4)35)15-32-33-29(36)24-13-12-23(40-24)16-38-22-10-8-21(9-11-22)34-17(2)6-7-18(34)3/h6-15H,5,16H2,1-4H3,(H,33,36)/b32-15+
• InChIKey: SCSHCHXAACTMQZ-VWJSQJICSA-N
• XLogP: 6.88
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.36
LogP ≤ 5	6.88
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 [2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate?

The IUPAC name of [2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate (CID 126409553) is [2,3-dibromo-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 [2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate?

The canonical SMILES for [2,3-dibromo-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)c(Br)c(Br)c1OC(C)=O.

What is the InChIKey of [2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate?

The InChIKey is SCSHCHXAACTMQZ-VWJSQJICSA-N. The full InChI is InChI=1S/C29H27Br2N3O6/c1-5-37-25-14-20(26(30)27(31)28(25)39-19(4)35)15-32-33-29(36)24-13-12-23(40-24)16-38-22-10-8-21(9-11-22)34-17(2)6-7-18(34)3/h6-15H,5,16H2,1-4H3,(H,33,36)/b32-15+.

What are the key properties of [2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate?

[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate has a molecular weight of 673.36 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate is sourced from PubChem (CID 126409553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).