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

C23H27F3N2OY-2 — CID 160887978

IUPACbuta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
SMILESCC.CC.[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(CC)c1=O.[H]/[C-]=C/C=[C-]/[H].[Y]
InChIInChI=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;;;
InChIKeyMEWSKPPDRLYPGJ-UHFFFAOYSA-N
MW493.38 g/mol
LogP7.12
Rot. Bonds3

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 Namebuta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
PubChem CID160887978
Molecular FormulaC23H27F3N2OY-2
Molecular Weight493.38 g/mol
Exact Mass493.11
IUPAC Namebuta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
SMILESCC.CC.[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(CC)c1=O.[H]/[C-]=C/C=[C-]/[H].[Y]
InChIInChI=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;;;
InChIKeyMEWSKPPDRLYPGJ-UHFFFAOYSA-N
XLogP7.12
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).