5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C30H19Br2ClN2O4 — CID 126050240

About 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126050240) has the molecular formula C30H19Br2ClN2O4 and a molecular weight of 666.75 g/mol. Its IUPAC name is 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126050240
• Molecular Formula: C30H19Br2ClN2O4
• Molecular Weight: 666.75 g/mol
• Exact Mass: 663.94
• IUPAC Name: 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: O=C1C(=Cc2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C30H19Br2ClN2O4/c31-24-16-19(17-25(32)27(24)39-18-20-9-7-8-14-26(20)33)15-23-28(36)34(21-10-3-1-4-11-21)30(38)35(29(23)37)22-12-5-2-6-13-22/h1-17H,18H2
• InChIKey: ARUWSYKPNYJLIT-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
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-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126050240) is 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1.

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

The InChIKey is ARUWSYKPNYJLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Br2ClN2O4/c31-24-16-19(17-25(32)27(24)39-18-20-9-7-8-14-26(20)33)15-23-28(36)34(21-10-3-1-4-11-21)30(38)35(29(23)37)22-12-5-2-6-13-22/h1-17H,18H2.

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

5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 666.75 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126050240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).