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

C28H25I2N3O6 — CID 126407229

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

methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate (PubChem CID 126407229) has the molecular formula C28H25I2N3O6 and a molecular weight of 753.33 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate
• PubChem CID: 126407229
• Molecular Formula: C28H25I2N3O6
• Molecular Weight: 753.33 g/mol
• Exact Mass: 752.98
• IUPAC Name: methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate
• SMILES: COC(=O)COc1c(I)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1I
• InChI: InChI=1S/C28H25I2N3O6/c1-17-4-5-18(2)33(17)20-6-8-21(9-7-20)37-15-22-10-11-25(39-22)28(35)32-31-14-19-12-23(29)27(24(30)13-19)38-16-26(34)36-3/h4-14H,15-16H2,1-3H3,(H,32,35)/b31-14+
• InChIKey: KUTHTTRQIUQXPW-XAZZYMPDSA-N
• XLogP: 5.79
• 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	753.33
LogP ≤ 5	5.79
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate (CID 126407229) is methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate is COC(=O)COc1c(I)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1I.

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

The InChIKey is KUTHTTRQIUQXPW-XAZZYMPDSA-N. The full InChI is InChI=1S/C28H25I2N3O6/c1-17-4-5-18(2)33(17)20-6-8-21(9-7-20)37-15-22-10-11-25(39-22)28(35)32-31-14-19-12-23(29)27(24(30)13-19)38-16-26(34)36-3/h4-14H,15-16H2,1-3H3,(H,32,35)/b31-14+.

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

methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate has a molecular weight of 753.33 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 126407229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).