4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid

C25H23I2N3O5 — CID 126005757

About 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid

4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126005757) has the molecular formula C25H23I2N3O5 and a molecular weight of 699.28 g/mol. Its IUPAC name is 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• PubChem CID: 126005757
• Molecular Formula: C25H23I2N3O5
• Molecular Weight: 699.28 g/mol
• Exact Mass: 698.97
• IUPAC Name: 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• SMILES: CN(C)c1cccc(OCC(=O)N/N=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)c1
• InChI: InChI=1S/C25H23I2N3O5/c1-30(2)19-4-3-5-20(12-19)34-15-23(31)29-28-13-17-10-21(26)24(22(27)11-17)35-14-16-6-8-18(9-7-16)25(32)33/h3-13H,14-15H2,1-2H3,(H,29,31)(H,32,33)/b28-13+
• InChIKey: WRQDGLLSNFQXAX-XODNFHPESA-N
• XLogP: 4.77
• TPSA: 100.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.28
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126005757) is 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is CN(C)c1cccc(OCC(=O)N/N=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)c1.

What is the InChIKey of 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The InChIKey is WRQDGLLSNFQXAX-XODNFHPESA-N. The full InChI is InChI=1S/C25H23I2N3O5/c1-30(2)19-4-3-5-20(12-19)34-15-23(31)29-28-13-17-10-21(26)24(22(27)11-17)35-14-16-6-8-18(9-7-16)25(32)33/h3-13H,14-15H2,1-2H3,(H,29,31)(H,32,33)/b28-13+.

What are the key properties of 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 699.28 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126005757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).