N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide

C28H26N2O7 — CID 17362493

About N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide

N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 17362493) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide
• PubChem CID: 17362493
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide
• SMILES: COc1ccc(OCC(=O)Nc2ccc(Oc3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)cc2)cc1
• InChI: InChI=1S/C28H26N2O7/c1-34-19-8-10-20(11-9-19)36-17-26(31)29-18-4-6-21(7-5-18)37-22-12-13-24-25(15-22)28(33)30(27(24)32)16-23-3-2-14-35-23/h4-13,15,23H,2-3,14,16-17H2,1H3,(H,29,31)
• InChIKey: UBZFJRHTHFIZSJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide?

The IUPAC name of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide (CID 17362493) is N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide.

What is the SMILES notation for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide?

The canonical SMILES for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)Nc2ccc(Oc3ccc4c(c3)C(=O)N(CC3CCCO3)C4=O)cc2)cc1.

What is the InChIKey of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide?

The InChIKey is UBZFJRHTHFIZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-34-19-8-10-20(11-9-19)36-17-26(31)29-18-4-6-21(7-5-18)37-22-12-13-24-25(15-22)28(33)30(27(24)32)16-23-3-2-14-35-23/h4-13,15,23H,2-3,14,16-17H2,1H3,(H,29,31).

What are the key properties of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide?

N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 502.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 17362493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).