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

C29H28IN3O7 — CID 126407562

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

methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126407562) has the molecular formula C29H28IN3O7 and a molecular weight of 657.46 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-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 126407562
• Molecular Formula: C29H28IN3O7
• Molecular Weight: 657.46 g/mol
• Exact Mass: 657.10
• IUPAC Name: methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1c(I)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1OC
• InChI: InChI=1S/C29H28IN3O7/c1-18-5-6-19(2)33(18)21-7-9-22(10-8-21)38-16-23-11-12-25(40-23)29(35)32-31-15-20-13-24(30)28(26(14-20)36-3)39-17-27(34)37-4/h5-15H,16-17H2,1-4H3,(H,32,35)/b31-15+
• InChIKey: LTXQCNBXURXXAC-IBBHUPRXSA-N
• XLogP: 5.20
• TPSA: 113.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.46
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-iodo-6-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126407562) is methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]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-iodo-6-methoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is COC(=O)COc1c(I)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1OC.

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

The InChIKey is LTXQCNBXURXXAC-IBBHUPRXSA-N. The full InChI is InChI=1S/C29H28IN3O7/c1-18-5-6-19(2)33(18)21-7-9-22(10-8-21)38-16-23-11-12-25(40-23)29(35)32-31-15-20-13-24(30)28(26(14-20)36-3)39-17-27(34)37-4/h5-15H,16-17H2,1-4H3,(H,32,35)/b31-15+.

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-iodo-6-methoxyphenoxy]acetate?

methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 657.46 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126407562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).