(5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C28H22F2N4O6 — CID 144530673

About (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 144530673) has the molecular formula C28H22F2N4O6 and a molecular weight of 548.50 g/mol. Its IUPAC name is (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 144530673
• Molecular Formula: C28H22F2N4O6
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.15
• IUPAC Name: (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCN1C(=O)NC(=O)/C(=C\C=C\c2cccc(F)c2)C1=O.O=C1NC(=O)C(=C/C=C/c2cccc(F)c2)C(=O)N1
• InChI: InChI=1S/C15H13FN2O3.C13H9FN2O3/c1-2-18-14(20)12(13(19)17-15(18)21)8-4-6-10-5-3-7-11(16)9-10;14-9-5-1-3-8(7-9)4-2-6-10-11(17)15-13(19)16-12(10)18/h3-9H,2H2,1H3,(H,17,19,21);1-7H,(H2,15,16,17,18,19)/b6-4+,12-8+;4-2+
• InChIKey: IEMFZISCROFEOS-AAECHBQMSA-N
• XLogP: 2.99
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 144530673) is (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is CCN1C(=O)NC(=O)/C(=C\C=C\c2cccc(F)c2)C1=O.O=C1NC(=O)C(=C/C=C/c2cccc(F)c2)C(=O)N1.

What is the InChIKey of (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is IEMFZISCROFEOS-AAECHBQMSA-N. The full InChI is InChI=1S/C15H13FN2O3.C13H9FN2O3/c1-2-18-14(20)12(13(19)17-15(18)21)8-4-6-10-5-3-7-11(16)9-10;14-9-5-1-3-8(7-9)4-2-6-10-11(17)15-13(19)16-12(10)18/h3-9H,2H2,1H3,(H,17,19,21);1-7H,(H2,15,16,17,18,19)/b6-4+,12-8+;4-2+.

What are the key properties of (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 548.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 144530673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).