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

C29H19Cl3N2O4 — CID 126056118

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126056118) has the molecular formula C29H19Cl3N2O4 and a molecular weight of 565.84 g/mol. Its IUPAC name is (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126056118
• Molecular Formula: C29H19Cl3N2O4
• Molecular Weight: 565.84 g/mol
• Exact Mass: 564.04
• IUPAC Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OCc3cccc4ccccc34)C2=O)cc1Cl
• InChI: InChI=1S/C29H19Cl3N2O4/c1-16-9-10-21(14-24(16)31)34-28(36)23(27(35)33-29(34)37)12-19-11-20(30)13-25(32)26(19)38-15-18-7-4-6-17-5-2-3-8-22(17)18/h2-14H,15H2,1H3,(H,33,35,37)/b23-12+
• InChIKey: XVYNTSDKBSZCSY-FSJBWODESA-N
• XLogP: 7.35
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.84
LogP ≤ 5	7.35
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-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126056118) is (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OCc3cccc4ccccc34)C2=O)cc1Cl.

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

The InChIKey is XVYNTSDKBSZCSY-FSJBWODESA-N. The full InChI is InChI=1S/C29H19Cl3N2O4/c1-16-9-10-21(14-24(16)31)34-28(36)23(27(35)33-29(34)37)12-19-11-20(30)13-25(32)26(19)38-15-18-7-4-6-17-5-2-3-8-22(17)18/h2-14H,15H2,1H3,(H,33,35,37)/b23-12+.

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 565.84 g/mol, XLogP of 7.35, 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-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126056118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).