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

C29H27I2N3O6 — CID 126404793

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

methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]propanoate (PubChem CID 126404793) has the molecular formula C29H27I2N3O6 and a molecular weight of 767.36 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]-2,6-diiodophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]propanoate
• PubChem CID: 126404793
• Molecular Formula: C29H27I2N3O6
• Molecular Weight: 767.36 g/mol
• Exact Mass: 767.00
• IUPAC Name: methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1c(I)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1I
• InChI: InChI=1S/C29H27I2N3O6/c1-17-5-6-18(2)34(17)21-7-9-22(10-8-21)38-16-23-11-12-26(40-23)28(35)33-32-15-20-13-24(30)27(25(31)14-20)39-19(3)29(36)37-4/h5-15,19H,16H2,1-4H3,(H,33,35)/b32-15+/t19-/m1/s1
• InChIKey: CFXBOMLPCYQXEF-HYRRXTCYSA-N
• XLogP: 6.18
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.36
LogP ≤ 5	6.18
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]-2,6-diiodophenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]propanoate (CID 126404793) is methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]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]-2,6-diiodophenoxy]propanoate?

The canonical SMILES for methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(I)cc(/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]-2,6-diiodophenoxy]propanoate?

The InChIKey is CFXBOMLPCYQXEF-HYRRXTCYSA-N. The full InChI is InChI=1S/C29H27I2N3O6/c1-17-5-6-18(2)34(17)21-7-9-22(10-8-21)38-16-23-11-12-26(40-23)28(35)33-32-15-20-13-24(30)27(25(31)14-20)39-19(3)29(36)37-4/h5-15,19H,16H2,1-4H3,(H,33,35)/b32-15+/t19-/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]-2,6-diiodophenoxy]propanoate?

methyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]propanoate has a molecular weight of 767.36 g/mol, XLogP of 6.18, 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]-2,6-diiodophenoxy]propanoate is sourced from PubChem (CID 126404793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).