1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C28H20ClN3O7 — CID 3789467

About 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3789467) has the molecular formula C28H20ClN3O7 and a molecular weight of 545.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3789467
• Molecular Formula: C28H20ClN3O7
• Molecular Weight: 545.94 g/mol
• Exact Mass: 545.10
• IUPAC Name: 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(OC)c(CN2C(=O)c3ccccc3C2=O)cc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C28H20ClN3O7/c1-38-22-13-23(39-2)16(14-31-25(34)19-5-3-4-6-20(19)26(31)35)11-15(22)12-21-24(33)30-28(37)32(27(21)36)18-9-7-17(29)8-10-18/h3-13H,14H2,1-2H3,(H,30,33,37)
• InChIKey: NYDUZEGUNDLYEX-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.94
LogP ≤ 5	3.82
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3789467) is 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(OC)c(CN2C(=O)c3ccccc3C2=O)cc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O.

What is the InChIKey of 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is NYDUZEGUNDLYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O7/c1-38-22-13-23(39-2)16(14-31-25(34)19-5-3-4-6-20(19)26(31)35)11-15(22)12-21-24(33)30-28(37)32(27(21)36)18-9-7-17(29)8-10-18/h3-13H,14H2,1-2H3,(H,30,33,37).

What are the key properties of 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 545.94 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3789467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).