europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

C20H13EuF3N2O2S — CID 154406697

About europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 154406697) has the molecular formula C20H13EuF3N2O2S and a molecular weight of 554.36 g/mol. Its IUPAC name is europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
• PubChem CID: 154406697
• Molecular Formula: C20H13EuF3N2O2S
• Molecular Weight: 554.36 g/mol
• Exact Mass: 554.99
• IUPAC Name: europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
• SMILES: O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C12H8N2.C8H5F3O2S.Eu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-8H;1-4,13H
• InChIKey: AYPJKQHFSAOCIE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.36
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

The IUPAC name of europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (CID 154406697) is europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

What is the SMILES notation for europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

The canonical SMILES for europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

The InChIKey is AYPJKQHFSAOCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C8H5F3O2S.Eu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-8H;1-4,13H;.

What are the key properties of europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 554.36 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for europium;1,10-phenanthroline;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 154406697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).