4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C26H20Cl2N2O6 — CID 126194050

About 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126194050) has the molecular formula C26H20Cl2N2O6 and a molecular weight of 527.36 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126194050
• Molecular Formula: C26H20Cl2N2O6
• Molecular Weight: 527.36 g/mol
• Exact Mass: 526.07
• IUPAC Name: 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1ccc2oc(C(=O)N/N=C/c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(Cl)c3)cc2c1
• InChI: InChI=1S/C26H20Cl2N2O6/c1-2-34-19-7-8-22-18(11-19)12-23(36-22)25(31)30-29-13-16-9-20(27)24(21(28)10-16)35-14-15-3-5-17(6-4-15)26(32)33/h3-13H,2,14H2,1H3,(H,30,31)(H,32,33)/b29-13+
• InChIKey: UMZLXBDVZOFOAC-VFLNYLIXSA-N
• XLogP: 6.18
• TPSA: 110.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.36
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126194050) is 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(Cl)c3)cc2c1.

What is the InChIKey of 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is UMZLXBDVZOFOAC-VFLNYLIXSA-N. The full InChI is InChI=1S/C26H20Cl2N2O6/c1-2-34-19-7-8-22-18(11-19)12-23(36-22)25(31)30-29-13-16-9-20(27)24(21(28)10-16)35-14-15-3-5-17(6-4-15)26(32)33/h3-13H,2,14H2,1H3,(H,30,31)(H,32,33)/b29-13+.

What are the key properties of 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 527.36 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126194050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).