3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid

C₁₈H₁₄N₂O₃ — CID 94829794

About 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 94829794) has the molecular formula C₁₈H₁₄N₂O₃ and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 94829794
• Molecular Formula: C₁₈H₁₄N₂O₃
• Molecular Weight: 306.32 g/mol
• Exact Mass: 306.10
• IUPAC Name: 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(/C=N\Nc3ccccc3)o2)c1
• InChI: InChI=1S/C18H14N2O3/c21-18(22)14-6-4-5-13(11-14)17-10-9-16(23-17)12-19-20-15-7-2-1-3-8-15/h1-12,20H,(H,21,22)/b19-12-
• InChIKey: RJSOHXARDKNOET-UNOMPAQXSA-N
• XLogP: 4.09
• TPSA: 74.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.32
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 94829794) is 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=N\Nc3ccccc3)o2)c1.

What is the InChIKey of 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid?

The InChIKey is RJSOHXARDKNOET-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-18(22)14-6-4-5-13(11-14)17-10-9-16(23-17)12-19-20-15-7-2-1-3-8-15/h1-12,20H,(H,21,22)/b19-12-.

What are the key properties of 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid?

3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 94829794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 94829794 — identifiers, structure, computed properties (public domain)

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