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

C29H28N2O7 — CID 3346432

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

5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3346432) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3346432
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: 5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1OC
• InChI: InChI=1S/C29H28N2O7/c1-4-36-26-18-20(11-14-25(26)38-16-15-37-24-8-6-5-7-23(24)35-3)17-22-27(32)30-29(34)31(28(22)33)21-12-9-19(2)10-13-21/h5-14,17-18H,4,15-16H2,1-3H3,(H,30,32,34)
• InChIKey: ZHYBVRTYJYLTHH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 3346432) is 5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1OC.

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

The InChIKey is ZHYBVRTYJYLTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-4-36-26-18-20(11-14-25(26)38-16-15-37-24-8-6-5-7-23(24)35-3)17-22-27(32)30-29(34)31(28(22)33)21-12-9-19(2)10-13-21/h5-14,17-18H,4,15-16H2,1-3H3,(H,30,32,34).

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

5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 516.55 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3346432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).