2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid

C25H16N2O5 — CID 1231185

About 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid

2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1231185) has the molecular formula C25H16N2O5 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 1231185
• Molecular Formula: C25H16N2O5
• Molecular Weight: 424.41 g/mol
• Exact Mass: 424.11
• IUPAC Name: 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
• SMILES: O=C(NN=Cc1ccc(-c2ccccc2C(=O)O)o1)c1cc2c(ccc3ccccc32)o1
• InChI: InChI=1S/C25H16N2O5/c28-24(23-13-20-17-6-2-1-5-15(17)9-11-22(20)32-23)27-26-14-16-10-12-21(31-16)18-7-3-4-8-19(18)25(29)30/h1-14H,(H,27,28)(H,29,30)
• InChIKey: JAIXCJHPBAKHRC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 1231185) is 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid is O=C(NN=Cc1ccc(-c2ccccc2C(=O)O)o1)c1cc2c(ccc3ccccc32)o1.

What is the InChIKey of 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid?

The InChIKey is JAIXCJHPBAKHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O5/c28-24(23-13-20-17-6-2-1-5-15(17)9-11-22(20)32-23)27-26-14-16-10-12-21(31-16)18-7-3-4-8-19(18)25(29)30/h1-14H,(H,27,28)(H,29,30).

What are the key properties of 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid?

2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 424.41 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1231185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).