ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate

C26H28N4O4 — CID 72536695

About ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate

ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate (PubChem CID 72536695) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate
• PubChem CID: 72536695
• Molecular Formula: C26H28N4O4
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate
• SMILES: [C-]#[N+]C(C#N)=C1OC(C)(C)C(C=Cc2ccc(N)c(OCCCCCC(=O)OCC)c2)=C1[N+]#[C-]
• InChI: InChI=1S/C26H28N4O4/c1-6-32-23(31)10-8-7-9-15-33-22-16-18(12-14-20(22)28)11-13-19-24(30-5)25(21(17-27)29-4)34-26(19,2)3/h11-14,16H,6-10,15,28H2,1-3H3
• InChIKey: WZMACIHRJOYNRE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 103.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate?

The IUPAC name of ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate (CID 72536695) is ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate.

What is the SMILES notation for ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate?

The canonical SMILES for ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate is [C-]#[N+]C(C#N)=C1OC(C)(C)C(C=Cc2ccc(N)c(OCCCCCC(=O)OCC)c2)=C1[N+]#[C-].

What is the InChIKey of ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate?

The InChIKey is WZMACIHRJOYNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-6-32-23(31)10-8-7-9-15-33-22-16-18(12-14-20(22)28)11-13-19-24(30-5)25(21(17-27)29-4)34-26(19,2)3/h11-14,16H,6-10,15,28H2,1-3H3.

What are the key properties of ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate?

ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate has a molecular weight of 460.53 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate is sourced from PubChem (CID 72536695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).