5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C18H11Cl2FN2O4 — CID 126055002

About 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126055002) has the molecular formula C18H11Cl2FN2O4 and a molecular weight of 409.20 g/mol. Its IUPAC name is 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126055002
• Molecular Formula: C18H11Cl2FN2O4
• Molecular Weight: 409.20 g/mol
• Exact Mass: 408.01
• IUPAC Name: 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)C(=Cc2cc(Cl)cc(Cl)c2OCc2ccccc2F)C(=O)N1
• InChI: InChI=1S/C18H11Cl2FN2O4/c19-11-5-10(6-12-16(24)22-18(26)23-17(12)25)15(13(20)7-11)27-8-9-3-1-2-4-14(9)21/h1-7H,8H2,(H2,22,23,24,25,26)
• InChIKey: SJDBTUGHEZOXSX-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.20
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126055002) is 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cc(Cl)cc(Cl)c2OCc2ccccc2F)C(=O)N1.

What is the InChIKey of 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is SJDBTUGHEZOXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN2O4/c19-11-5-10(6-12-16(24)22-18(26)23-17(12)25)15(13(20)7-11)27-8-9-3-1-2-4-14(9)21/h1-7H,8H2,(H2,22,23,24,25,26).

What are the key properties of 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 409.20 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126055002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).