[4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C30H24BrN3O6 — CID 126412158

About [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126412158) has the molecular formula C30H24BrN3O6 and a molecular weight of 602.44 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 126412158
• Molecular Formula: C30H24BrN3O6
• Molecular Weight: 602.44 g/mol
• Exact Mass: 601.08
• IUPAC Name: [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C\c3cc(Br)ccc3OC(=O)c3ccco3)o2)cc1
• InChI: InChI=1S/C30H24BrN3O6/c1-19-5-6-20(2)34(19)23-8-10-24(11-9-23)38-18-25-12-14-27(39-25)29(35)33-32-17-21-16-22(31)7-13-26(21)40-30(36)28-4-3-15-37-28/h3-17H,18H2,1-2H3,(H,33,35)/b32-17-
• InChIKey: HLXSLWUMSYLMEV-KYHGBAKBSA-N
• XLogP: 6.60
• TPSA: 108.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.44
LogP ≤ 5	6.60
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 [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126412158) is [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C\c3cc(Br)ccc3OC(=O)c3ccco3)o2)cc1.

What is the InChIKey of [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is HLXSLWUMSYLMEV-KYHGBAKBSA-N. The full InChI is InChI=1S/C30H24BrN3O6/c1-19-5-6-20(2)34(19)23-8-10-24(11-9-23)38-18-25-12-14-27(39-25)29(35)33-32-17-21-16-22(31)7-13-26(21)40-30(36)28-4-3-15-37-28/h3-17H,18H2,1-2H3,(H,33,35)/b32-17-.

What are the key properties of [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

[4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 602.44 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126412158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).