5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C30H16Cl2F3N3O6 — CID 126094926

About 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126094926) has the molecular formula C30H16Cl2F3N3O6 and a molecular weight of 642.37 g/mol. Its IUPAC name is 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126094926
• Molecular Formula: C30H16Cl2F3N3O6
• Molecular Weight: 642.37 g/mol
• Exact Mass: 641.04
• IUPAC Name: 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: O=C1C(=Cc2cc(Cl)cc(Cl)c2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C30H16Cl2F3N3O6/c31-19-13-17(26(23(32)16-19)44-25-12-11-18(30(33,34)35)15-24(25)38(42)43)14-22-27(39)36(20-7-3-1-4-8-20)29(41)37(28(22)40)21-9-5-2-6-10-21/h1-16H
• InChIKey: FMSBLXSKVZINHP-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 110.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.37
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
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 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126094926) is 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2cc(Cl)cc(Cl)c2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C(=O)N1c1ccccc1.

What is the InChIKey of 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is FMSBLXSKVZINHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Cl2F3N3O6/c31-19-13-17(26(23(32)16-19)44-25-12-11-18(30(33,34)35)15-24(25)38(42)43)14-22-27(39)36(20-7-3-1-4-8-20)29(41)37(28(22)40)21-9-5-2-6-10-21/h1-16H.

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

5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 642.37 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126094926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).