[2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C21H22N2O6 — CID 24820052

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H22N2O6/c1-13(24)22-15-8-6-14(7-9-15)18(25)12-29-19(26)10-11-23-20(27)16-4-2-3-5-17(16)21(23)28/h2-3,6-9,16-17H,4-5,10-12H2,1H3,(H,22,24)
InChIKeyXKVGUOPILSVFSL-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.71
Rot. Bonds7

About [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 24820052) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID24820052
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H22N2O6/c1-13(24)22-15-8-6-14(7-9-15)18(25)12-29-19(26)10-11-23-20(27)16-4-2-3-5-17(16)21(23)28/h2-3,6-9,16-17H,4-5,10-12H2,1H3,(H,22,24)
InChIKeyXKVGUOPILSVFSL-UHFFFAOYSA-N
XLogP1.71
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 24820052) is [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is CC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is XKVGUOPILSVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13(24)22-15-8-6-14(7-9-15)18(25)12-29-19(26)10-11-23-20(27)16-4-2-3-5-17(16)21(23)28/h2-3,6-9,16-17H,4-5,10-12H2,1H3,(H,22,24).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 398.42 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 24820052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).