buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium

C23H27F3N2OY-2 — CID 160887978

About buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium

buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium (PubChem CID 160887978) has the molecular formula C23H27F3N2OY-2 and a molecular weight of 493.38 g/mol. Its IUPAC name is buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium.

Molecular Properties

• Compound Name: buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
• PubChem CID: 160887978
• Molecular Formula: C23H27F3N2OY-2
• Molecular Weight: 493.38 g/mol
• Exact Mass: 493.11
• IUPAC Name: buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
• SMILES: CC.CC.[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(CC)c1=O.[H]/[C-]=C/C=[C-]/[H].[Y]
• InChI: InChI=1S/C15H11F3N2O.C4H4.2C2H6.Y/c1-3-20-12(10-7-5-4-6-8-10)9-11(15(16,17)18)13(19-2)14(20)21;1-3-4-2;2*1-2;/h4-9H,3H2,1H3;1-4H;2*1-2H3;/q;-2
• InChIKey: MEWSKPPDRLYPGJ-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 26.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.38
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium?

The IUPAC name of buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium (CID 160887978) is buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium.

What is the SMILES notation for buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium?

The canonical SMILES for buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium is CC.CC.[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(CC)c1=O.[H]/[C-]=C/C=[C-]/[H].[Y].

What is the InChIKey of buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium?

The InChIKey is MEWSKPPDRLYPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O.C4H4.2C2H6.Y/c1-3-20-12(10-7-5-4-6-8-10)9-11(15(16,17)18)13(19-2)14(20)21;1-3-4-2;2*1-2;/h4-9H,3H2,1H3;1-4H;2*1-2H3;/q;-2;;;.

What are the key properties of buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium?

buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium has a molecular weight of 493.38 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium is sourced from PubChem (CID 160887978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).