[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate

C29H27N3O8 — CID 86594103

About [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate

[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate (PubChem CID 86594103) has the molecular formula C29H27N3O8 and a molecular weight of 545.55 g/mol. Its IUPAC name is [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate.

Molecular Properties

• Compound Name: [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
• PubChem CID: 86594103
• Molecular Formula: C29H27N3O8
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.18
• IUPAC Name: [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
• SMILES: CCOc1cc(C(CC(=O)NOC(=O)c2ccccc2)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
• InChI: InChI=1S/C29H27N3O8/c1-4-39-24-15-19(13-14-23(24)38-3)22(16-25(34)31-40-29(37)18-9-6-5-7-10-18)32-27(35)20-11-8-12-21(30-17(2)33)26(20)28(32)36/h5-15,22H,4,16H2,1-3H3,(H,30,33)(H,31,34)
• InChIKey: BRSKSDGUHDQMBM-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate?

The IUPAC name of [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate (CID 86594103) is [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate.

What is the SMILES notation for [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate?

The canonical SMILES for [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate is CCOc1cc(C(CC(=O)NOC(=O)c2ccccc2)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC.

What is the InChIKey of [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate?

The InChIKey is BRSKSDGUHDQMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O8/c1-4-39-24-15-19(13-14-23(24)38-3)22(16-25(34)31-40-29(37)18-9-6-5-7-10-18)32-27(35)20-11-8-12-21(30-17(2)33)26(20)28(32)36/h5-15,22H,4,16H2,1-3H3,(H,30,33)(H,31,34).

What are the key properties of [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate?

[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate has a molecular weight of 545.55 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate is sourced from PubChem (CID 86594103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).