5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C28H28N2O7 — CID 3784515

About 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3784515) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3784515
• Molecular Formula: C28H28N2O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.19
• IUPAC Name: 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1ccc(C)cc1C
• InChI: InChI=1S/C28H28N2O7/c1-18-7-9-23(19(2)14-18)36-12-5-13-37-24-10-8-20(16-25(24)34-3)15-22-26(31)29-28(33)30(27(22)32)17-21-6-4-11-35-21/h4,6-11,14-16H,5,12-13,17H2,1-3H3,(H,29,31,33)
• InChIKey: YSZVLKAUCLIOKY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.41
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-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 3784515) is 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1ccc(C)cc1C.

What is the InChIKey of 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is YSZVLKAUCLIOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-18-7-9-23(19(2)14-18)36-12-5-13-37-24-10-8-20(16-25(24)34-3)15-22-26(31)29-28(33)30(27(22)32)17-21-6-4-11-35-21/h4,6-11,14-16H,5,12-13,17H2,1-3H3,(H,29,31,33).

What are the key properties of 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 504.54 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-(2,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3784515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).