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

C24H14Cl2FN3O6 — CID 126056386

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

(5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126056386) has the molecular formula C24H14Cl2FN3O6 and a molecular weight of 530.30 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126056386
• Molecular Formula: C24H14Cl2FN3O6
• Molecular Weight: 530.30 g/mol
• Exact Mass: 529.02
• IUPAC Name: (5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1cccc(F)c1
• InChI: InChI=1S/C24H14Cl2FN3O6/c25-15-8-14(21(20(26)10-15)36-12-13-3-1-4-16(27)7-13)9-19-22(31)28-24(33)29(23(19)32)17-5-2-6-18(11-17)30(34)35/h1-11H,12H2,(H,28,31,33)/b19-9+
• InChIKey: RTWBIUONUKLPKP-DJKKODMXSA-N
• XLogP: 5.29
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.30
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 126056386) is (5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1cccc(F)c1.

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

The InChIKey is RTWBIUONUKLPKP-DJKKODMXSA-N. The full InChI is InChI=1S/C24H14Cl2FN3O6/c25-15-8-14(21(20(26)10-15)36-12-13-3-1-4-16(27)7-13)9-19-22(31)28-24(33)29(23(19)32)17-5-2-6-18(11-17)30(34)35/h1-11H,12H2,(H,28,31,33)/b19-9+.

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

(5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 530.30 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126056386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).