methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate

C29H28IN3O6 — CID 126411715

About methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate

methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate (PubChem CID 126411715) has the molecular formula C29H28IN3O6 and a molecular weight of 641.46 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate
• PubChem CID: 126411715
• Molecular Formula: C29H28IN3O6
• Molecular Weight: 641.46 g/mol
• Exact Mass: 641.10
• IUPAC Name: methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1I
• InChI: InChI=1S/C29H28IN3O6/c1-18-5-6-19(2)33(18)22-8-10-23(11-9-22)37-17-24-12-14-27(39-24)28(34)32-31-16-21-7-13-26(25(30)15-21)38-20(3)29(35)36-4/h5-16,20H,17H2,1-4H3,(H,32,34)/b31-16+/t20-/m1/s1
• InChIKey: ZJOKPZQNUHBMFT-FHTWKPHZSA-N
• XLogP: 5.57
• 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	641.46
LogP ≤ 5	5.57
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 (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate (CID 126411715) is methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate.

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

The canonical SMILES for methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate is COC(=O)[C@@H](C)Oc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1I.

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

The InChIKey is ZJOKPZQNUHBMFT-FHTWKPHZSA-N. The full InChI is InChI=1S/C29H28IN3O6/c1-18-5-6-19(2)33(18)22-8-10-23(11-9-22)37-17-24-12-14-27(39-24)28(34)32-31-16-21-7-13-26(25(30)15-21)38-20(3)29(35)36-4/h5-16,20H,17H2,1-4H3,(H,32,34)/b31-16+/t20-/m1/s1.

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

methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate has a molecular weight of 641.46 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodophenoxy]propanoate is sourced from PubChem (CID 126411715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).