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

C30H25N3O6 — CID 126414943

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

[2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126414943) has the molecular formula C30H25N3O6 and a molecular weight of 523.55 g/mol. Its IUPAC name is [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 126414943
• Molecular Formula: C30H25N3O6
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.17
• IUPAC Name: [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\c3ccccc3OC(=O)c3ccco3)o2)cc1
• InChI: InChI=1S/C30H25N3O6/c1-20-9-10-21(2)33(20)23-11-13-24(14-12-23)37-19-25-15-16-27(38-25)29(34)32-31-18-22-6-3-4-7-26(22)39-30(35)28-8-5-17-36-28/h3-18H,19H2,1-2H3,(H,32,34)/b31-18-
• InChIKey: YFJCIDGTCTVLGY-MNBJERMJSA-N
• XLogP: 5.84
• TPSA: 108.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.84
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-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126414943) is [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 [2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [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\c3ccccc3OC(=O)c3ccco3)o2)cc1.

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

The InChIKey is YFJCIDGTCTVLGY-MNBJERMJSA-N. The full InChI is InChI=1S/C30H25N3O6/c1-20-9-10-21(2)33(20)23-11-13-24(14-12-23)37-19-25-15-16-27(38-25)29(34)32-31-18-22-6-3-4-7-26(22)39-30(35)28-8-5-17-36-28/h3-18H,19H2,1-2H3,(H,32,34)/b31-18-.

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

[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 523.55 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 126414943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).