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

C32H34IN3O7 — CID 126406719

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

ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate (PubChem CID 126406719) has the molecular formula C32H34IN3O7 and a molecular weight of 699.54 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate
• PubChem CID: 126406719
• Molecular Formula: C32H34IN3O7
• Molecular Weight: 699.54 g/mol
• Exact Mass: 699.14
• IUPAC Name: ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(I)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1OCC
• InChI: InChI=1S/C32H34IN3O7/c1-6-39-29-17-23(16-27(33)30(29)42-22(5)32(38)40-7-2)18-34-35-31(37)28-15-14-26(43-28)19-41-25-12-10-24(11-13-25)36-20(3)8-9-21(36)4/h8-18,22H,6-7,19H2,1-5H3,(H,35,37)/b34-18+/t22-/m1/s1
• InChIKey: JATPBUWKGLGBOD-OYBXHTDESA-N
• XLogP: 6.36
• TPSA: 113.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.54
LogP ≤ 5	6.36
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 ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate (CID 126406719) is ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(I)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1OCC.

What is the InChIKey of ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate?

The InChIKey is JATPBUWKGLGBOD-OYBXHTDESA-N. The full InChI is InChI=1S/C32H34IN3O7/c1-6-39-29-17-23(16-27(33)30(29)42-22(5)32(38)40-7-2)18-34-35-31(37)28-15-14-26(43-28)19-41-25-12-10-24(11-13-25)36-20(3)8-9-21(36)4/h8-18,22H,6-7,19H2,1-5H3,(H,35,37)/b34-18+/t22-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate?

ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate has a molecular weight of 699.54 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]propanoate is sourced from PubChem (CID 126406719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).