1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate

C29H41EuF3NO5P — CID 177066341

About 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate

1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate (PubChem CID 177066341) has the molecular formula C29H41EuF3NO5P and a molecular weight of 723.58 g/mol. Its IUPAC name is 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate.

Molecular Properties

• Compound Name: 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate
• PubChem CID: 177066341
• Molecular Formula: C29H41EuF3NO5P
• Molecular Weight: 723.58 g/mol
• Exact Mass: 724.19
• IUPAC Name: 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate
• SMILES: CCCCP(=O)(CCCC)CCCC.CCn1c(=O)c(C(=O)C(F)(F)F)c(O)c2c3ccccc3ccc21.O.[Eu]
• InChI: InChI=1S/C17H12F3NO3.C12H27OP.Eu.H2O/c1-2-21-11-8-7-9-5-3-4-6-10(9)12(11)14(22)13(16(21)24)15(23)17(18,19)20;1-4-7-10-14(13,11-8-5-2)12-9-6-3;;/h3-8,22H,2H2,1H3;4-12H2,1-3H3;;1H2
• InChIKey: LMFDEQRAWKTATH-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 107.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.58
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate?

The IUPAC name of 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate (CID 177066341) is 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate.

What is the SMILES notation for 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate?

The canonical SMILES for 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate is CCCCP(=O)(CCCC)CCCC.CCn1c(=O)c(C(=O)C(F)(F)F)c(O)c2c3ccccc3ccc21.O.[Eu].

What is the InChIKey of 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate?

The InChIKey is LMFDEQRAWKTATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3.C12H27OP.Eu.H2O/c1-2-21-11-8-7-9-5-3-4-6-10(9)12(11)14(22)13(16(21)24)15(23)17(18,19)20;1-4-7-10-14(13,11-8-5-2)12-9-6-3;;/h3-8,22H,2H2,1H3;4-12H2,1-3H3;;1H2.

What are the key properties of 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate?

1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate has a molecular weight of 723.58 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate is sourced from PubChem (CID 177066341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).