[(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate

C₂₁H₁₇NO₅ — CID 132538325

About [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate

[(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate (PubChem CID 132538325) has the molecular formula C₂₁H₁₇NO₅ and a molecular weight of 363.37 g/mol. Its IUPAC name is [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate
• PubChem CID: 132538325
• Molecular Formula: C₂₁H₁₇NO₅
• Molecular Weight: 363.37 g/mol
• Exact Mass: 363.11
• IUPAC Name: [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate
• SMILES: CC(=O)O/C(=C/CCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H17NO5/c1-14(23)27-18(19(24)15-8-3-2-4-9-15)12-7-13-22-20(25)16-10-5-6-11-17(16)21(22)26/h2-6,8-12H,7,13H2,1H3/b18-12+
• InChIKey: XFDCWTIKAZICFL-LDADJPATSA-N
• XLogP: 3.00
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.37
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate?

The IUPAC name of [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate (CID 132538325) is [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate.

What is the SMILES notation for [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate?

The canonical SMILES for [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate is CC(=O)O/C(=C/CCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1.

What is the InChIKey of [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate?

The InChIKey is XFDCWTIKAZICFL-LDADJPATSA-N. The full InChI is InChI=1S/C21H17NO5/c1-14(23)27-18(19(24)15-8-3-2-4-9-15)12-7-13-22-20(25)16-10-5-6-11-17(16)21(22)26/h2-6,8-12H,7,13H2,1H3/b18-12+.

What are the key properties of [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate?

[(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate has a molecular weight of 363.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate is sourced from PubChem (CID 132538325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132538325 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.