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

C24H14BrCl3N2O4 — CID 126055366

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

(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126055366) has the molecular formula C24H14BrCl3N2O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126055366
• Molecular Formula: C24H14BrCl3N2O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 577.92
• IUPAC Name: (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C24H14BrCl3N2O4/c25-15-4-6-18(7-5-15)30-23(32)19(22(31)29-24(30)33)10-14-9-17(27)11-20(28)21(14)34-12-13-2-1-3-16(26)8-13/h1-11H,12H2,(H,29,31,33)/b19-10+
• InChIKey: VDIPHHJBWZXPGX-VXLYETTFSA-N
• XLogP: 6.65
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
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 (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126055366) is (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1.

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

The InChIKey is VDIPHHJBWZXPGX-VXLYETTFSA-N. The full InChI is InChI=1S/C24H14BrCl3N2O4/c25-15-4-6-18(7-5-15)30-23(32)19(22(31)29-24(30)33)10-14-9-17(27)11-20(28)21(14)34-12-13-2-1-3-16(26)8-13/h1-11H,12H2,(H,29,31,33)/b19-10+.

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

(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 580.65 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126055366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).