5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

C27H23ClN2O5 — CID 2916935

About 5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2916935) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is 5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 2916935
• Molecular Formula: C27H23ClN2O5
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.13
• IUPAC Name: 5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1
• InChI: InChI=1S/C27H23ClN2O5/c1-17-5-3-7-21(13-17)30-26(32)23(25(31)29-27(30)33)16-19-15-20(28)9-10-24(19)35-12-11-34-22-8-4-6-18(2)14-22/h3-10,13-16H,11-12H2,1-2H3,(H,29,31,33)
• InChIKey: JDPAUGCDCWQQEC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 2916935) is 5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(OCCOc2ccc(Cl)cc2C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1.

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

The InChIKey is JDPAUGCDCWQQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-17-5-3-7-21(13-17)30-26(32)23(25(31)29-27(30)33)16-19-15-20(28)9-10-24(19)35-12-11-34-22-8-4-6-18(2)14-22/h3-10,13-16H,11-12H2,1-2H3,(H,29,31,33).

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

5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 490.94 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2916935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).