3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid

C27H20N2O5 — CID 57329839

About 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid

3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 57329839) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• PubChem CID: 57329839
• Molecular Formula: C27H20N2O5
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.14
• IUPAC Name: 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-c1ccc(/C=N/NC(=O)Cc2cc3c(ccc4ccccc43)o2)o1
• InChI: InChI=1S/C27H20N2O5/c1-16-6-7-18(27(31)32)12-22(16)24-11-9-19(33-24)15-28-29-26(30)14-20-13-23-21-5-3-2-4-17(21)8-10-25(23)34-20/h2-13,15H,14H2,1H3,(H,29,30)(H,31,32)/b28-15+
• InChIKey: RWPQTINZSUQRRD-RWPZCVJISA-N
• XLogP: 5.55
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	5.55
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 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid (CID 57329839) is 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(/C=N/NC(=O)Cc2cc3c(ccc4ccccc43)o2)o1.

What is the InChIKey of 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The InChIKey is RWPQTINZSUQRRD-RWPZCVJISA-N. The full InChI is InChI=1S/C27H20N2O5/c1-16-6-7-18(27(31)32)12-22(16)24-11-9-19(33-24)15-28-29-26(30)14-20-13-23-21-5-3-2-4-17(21)8-10-25(23)34-20/h2-13,15H,14H2,1H3,(H,29,30)(H,31,32)/b28-15+.

What are the key properties of 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 452.47 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[(2-benzo[e][1]benzofuran-2-ylacetyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 57329839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).