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

C31H27N3O8 — CID 4871632

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4871632) has the molecular formula C31H27N3O8 and a molecular weight of 569.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 4871632
• Molecular Formula: C31H27N3O8
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.18
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(C=C2C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C31H27N3O8/c1-40-24-10-9-19(14-20(24)17-34-28(36)21-6-4-5-7-22(21)29(34)37)15-23-27(35)32-31(39)33(30(23)38)13-12-18-8-11-25(41-2)26(16-18)42-3/h4-11,14-16H,12-13,17H2,1-3H3,(H,32,35,39)
• InChIKey: MDLCMGAWBHEXNK-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4871632) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(C=C2C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O.

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

The InChIKey is MDLCMGAWBHEXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O8/c1-40-24-10-9-19(14-20(24)17-34-28(36)21-6-4-5-7-22(21)29(34)37)15-23-27(35)32-31(39)33(30(23)38)13-12-18-8-11-25(41-2)26(16-18)42-3/h4-11,14-16H,12-13,17H2,1-3H3,(H,32,35,39).

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 569.57 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4871632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).