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

C26H19Cl3N2O4 — CID 126055531

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126055531) has the molecular formula C26H19Cl3N2O4 and a molecular weight of 529.81 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126055531
• Molecular Formula: C26H19Cl3N2O4
• Molecular Weight: 529.81 g/mol
• Exact Mass: 528.04
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1
• InChI: InChI=1S/C26H19Cl3N2O4/c1-14-6-8-16(9-7-14)13-35-23-17(10-18(27)12-21(23)29)11-19-24(32)30-26(34)31(25(19)33)22-5-3-4-20(28)15(22)2/h3-12H,13H2,1-2H3,(H,30,32,34)/b19-11+
• InChIKey: QBDYXJJWYRYOKG-YBFXNURJSA-N
• XLogP: 6.51
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.81
LogP ≤ 5	6.51
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-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126055531) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1.

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

The InChIKey is QBDYXJJWYRYOKG-YBFXNURJSA-N. The full InChI is InChI=1S/C26H19Cl3N2O4/c1-14-6-8-16(9-7-14)13-35-23-17(10-18(27)12-21(23)29)11-19-24(32)30-26(34)31(25(19)33)22-5-3-4-20(28)15(22)2/h3-12H,13H2,1-2H3,(H,30,32,34)/b19-11+.

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 529.81 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126055531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).