Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate

C₂₁H₁₇NO₆ — CID 170585819

About Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate

Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate (PubChem CID 170585819) has the molecular formula C₂₁H₁₇NO₆ and a molecular weight of 379.37 g/mol. Its IUPAC name is benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate.

Molecular Properties

• Compound Name: Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate
• PubChem CID: 170585819
• Molecular Formula: C₂₁H₁₇NO₆
• Molecular Weight: 379.37 g/mol
• Exact Mass: 379.11
• IUPAC Name: benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate
• SMILES: O=C(CC1CC(N2C(=O)c3ccccc3C2=O)C(=O)O1)OCc1ccccc1
• InChI: InChI=1S/C21H17NO6/c23-18(27-12-13-6-2-1-3-7-13)11-14-10-17(21(26)28-14)22-19(24)15-8-4-5-9-16(15)20(22)25/h1-9,14,17H,10-12H2
• InChIKey: GRWFRIIHCNQPEZ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.37
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
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 Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate?

The IUPAC name of Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate (CID 170585819) is benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate.

What is the SMILES notation for Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate?

The canonical SMILES for Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate is O=C(CC1CC(N2C(=O)c3ccccc3C2=O)C(=O)O1)OCc1ccccc1.

What is the InChIKey of Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate?

The InChIKey is GRWFRIIHCNQPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c23-18(27-12-13-6-2-1-3-7-13)11-14-10-17(21(26)28-14)22-19(24)15-8-4-5-9-16(15)20(22)25/h1-9,14,17H,10-12H2.

What are the key properties of Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate?

Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate has a molecular weight of 379.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate is sourced from PubChem (CID 170585819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170585819 — identifiers, structure, computed properties (public domain)

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