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

C29H28N2O6 — CID 17362491

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

N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide (PubChem CID 17362491) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide.

Molecular Properties

• Compound Name: N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide
• PubChem CID: 17362491
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide
• SMILES: CCC(Oc1ccccc1)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
• InChI: InChI=1S/C29H28N2O6/c1-2-26(37-20-7-4-3-5-8-20)27(32)30-19-10-12-21(13-11-19)36-22-14-15-24-25(17-22)29(34)31(28(24)33)18-23-9-6-16-35-23/h3-5,7-8,10-15,17,23,26H,2,6,9,16,18H2,1H3,(H,30,32)
• InChIKey: NLPMMOGFUVDXJP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-phenoxybutanamide?

The IUPAC name of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide (CID 17362491) is N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide.

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

The canonical SMILES for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.

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

The InChIKey is NLPMMOGFUVDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-2-26(37-20-7-4-3-5-8-20)27(32)30-19-10-12-21(13-11-19)36-22-14-15-24-25(17-22)29(34)31(28(24)33)18-23-9-6-16-35-23/h3-5,7-8,10-15,17,23,26H,2,6,9,16,18H2,1H3,(H,30,32).

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

N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-phenoxybutanamide has a molecular weight of 500.55 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenoxybutanamide is sourced from PubChem (CID 17362491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).