4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile

C23H23F3N2O2 — CID 166981084

About 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile

4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 166981084) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 166981084
• Molecular Formula: C23H23F3N2O2
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.17
• IUPAC Name: 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C/C=C(\C=C/CC)C(=O)N1CC2(CC(Oc3ccc(C#N)c(C(F)(F)F)c3)C2)C1
• InChI: InChI=1S/C23H23F3N2O2/c1-3-5-7-16(6-4-2)21(29)28-14-22(15-28)11-19(12-22)30-18-9-8-17(13-27)20(10-18)23(24,25)26/h4-10,19H,2-3,11-12,14-15H2,1H3/b7-5-,16-6+
• InChIKey: DHHSAWKQJGCCLP-NHJLLJAQSA-N
• XLogP: 5.03
• TPSA: 53.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile (CID 166981084) is 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile is C=C/C=C(\C=C/CC)C(=O)N1CC2(CC(Oc3ccc(C#N)c(C(F)(F)F)c3)C2)C1.

What is the InChIKey of 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile?

The InChIKey is DHHSAWKQJGCCLP-NHJLLJAQSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-3-5-7-16(6-4-2)21(29)28-14-22(15-28)11-19(12-22)30-18-9-8-17(13-27)20(10-18)23(24,25)26/h4-10,19H,2-3,11-12,14-15H2,1H3/b7-5-,16-6+.

What are the key properties of 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile?

4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 416.44 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166981084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).