2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide

C38H43N3O9 — CID 134511220

About 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide

2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide (PubChem CID 134511220) has the molecular formula C38H43N3O9 and a molecular weight of 685.77 g/mol. Its IUPAC name is 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide
• PubChem CID: 134511220
• Molecular Formula: C38H43N3O9
• Molecular Weight: 685.77 g/mol
• Exact Mass: 685.30
• IUPAC Name: 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide
• SMILES: COc1ccc(CCCc2cccc(OCC(=O)NCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1OC
• InChI: InChI=1S/C38H43N3O9/c1-47-30-18-16-26(23-32(30)48-2)11-7-10-25-12-8-13-27(22-25)50-24-34(43)39-20-5-3-4-6-21-49-31-15-9-14-28-35(31)38(46)41(37(28)45)29-17-19-33(42)40-36(29)44/h8-9,12-16,18,22-23,29H,3-7,10-11,17,19-21,24H2,1-2H3,(H,39,43)(H,40,42,44)
• InChIKey: QJBAEVHJSLEABP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.77
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide?

The IUPAC name of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide (CID 134511220) is 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide.

What is the SMILES notation for 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide?

The canonical SMILES for 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide is COc1ccc(CCCc2cccc(OCC(=O)NCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1OC.

What is the InChIKey of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide?

The InChIKey is QJBAEVHJSLEABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O9/c1-47-30-18-16-26(23-32(30)48-2)11-7-10-25-12-8-13-27(22-25)50-24-34(43)39-20-5-3-4-6-21-49-31-15-9-14-28-35(31)38(46)41(37(28)45)29-17-19-33(42)40-36(29)44/h8-9,12-16,18,22-23,29H,3-7,10-11,17,19-21,24H2,1-2H3,(H,39,43)(H,40,42,44).

What are the key properties of 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide?

2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide has a molecular weight of 685.77 g/mol, XLogP of 4.41, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl]acetamide is sourced from PubChem (CID 134511220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).