3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C25H18ClN3O8 — CID 3695208

About 3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 3695208) has the molecular formula C25H18ClN3O8 and a molecular weight of 523.89 g/mol. Its IUPAC name is 3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 3695208
• Molecular Formula: C25H18ClN3O8
• Molecular Weight: 523.89 g/mol
• Exact Mass: 523.08
• IUPAC Name: 3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc(Cl)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C25H18ClN3O8/c1-35-21-9-15(8-19(26)23(21)36-13-14-3-2-4-16(7-14)25(31)32)12-27-28-24(30)22-11-17-10-18(29(33)34)5-6-20(17)37-22/h2-12H,13H2,1H3,(H,28,30)(H,31,32)
• InChIKey: MYRCILRHQCNRBP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.89
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 3695208) is 3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc(Cl)c1OCc1cccc(C(=O)O)c1.

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

The InChIKey is MYRCILRHQCNRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O8/c1-35-21-9-15(8-19(26)23(21)36-13-14-3-2-4-16(7-14)25(31)32)12-27-28-24(30)22-11-17-10-18(29(33)34)5-6-20(17)37-22/h2-12H,13H2,1H3,(H,28,30)(H,31,32).

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

3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 523.89 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3695208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).