3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C28H25BrN2O7 — CID 126193974

About 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126193974) has the molecular formula C28H25BrN2O7 and a molecular weight of 581.42 g/mol. Its IUPAC name is 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126193974
• Molecular Formula: C28H25BrN2O7
• Molecular Weight: 581.42 g/mol
• Exact Mass: 580.08
• IUPAC Name: 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCc4cccc(C(=O)O)c4)c(OCC)c3)cc2c1
• InChI: InChI=1S/C28H25BrN2O7/c1-3-35-21-8-9-23-20(13-21)14-25(38-23)27(32)31-30-15-18-11-22(29)26(24(12-18)36-4-2)37-16-17-6-5-7-19(10-17)28(33)34/h5-15H,3-4,16H2,1-2H3,(H,31,32)(H,33,34)/b30-15+
• InChIKey: UFONSISOUISZME-FJEPWZHXSA-N
• XLogP: 6.03
• TPSA: 119.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.42
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126193974) is 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCc4cccc(C(=O)O)c4)c(OCC)c3)cc2c1.

What is the InChIKey of 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is UFONSISOUISZME-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H25BrN2O7/c1-3-35-21-8-9-23-20(13-21)14-25(38-23)27(32)31-30-15-18-11-22(29)26(24(12-18)36-4-2)37-16-17-6-5-7-19(10-17)28(33)34/h5-15H,3-4,16H2,1-2H3,(H,31,32)(H,33,34)/b30-15+.

What are the key properties of 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 581.42 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126193974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).