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

C21H17NO5 — CID 132538325

IUPAC[(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate
SMILESCC(=O)O/C(=C/CCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1
InChIInChI=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+
InChIKeyXFDCWTIKAZICFL-LDADJPATSA-N
MW363.37 g/mol
LogP3.00
Rot. Bonds6

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 CID132538325
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name[(E)-5-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylpent-2-en-2-yl] acetate
SMILESCC(=O)O/C(=C/CCN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1
InChIInChI=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+
InChIKeyXFDCWTIKAZICFL-LDADJPATSA-N
XLogP3.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(Z)-6-oxo-4-phenylhept-4-enyl]isoindole-1,3-dione
CID 15833092
2-[4,4-bis(4-fluorophenyl)but-3-enyl]isoindole-1,3-dione
CID 110168474
[(Z)-1-(4-methylphenyl)-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132576918
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
CID 57182197
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-ethylbenzamide
CID 102234851
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione
CID 11234686
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
N,N-bis[3-(1,3-dioxoisoindol-2-yl)propyl]benzamide
CID 10577175
[5-(1,3-dioxoisoindol-2-yl)-3-oxopent-1-en-2-yl] benzoate
CID 101466449
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione
CID 11760619

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).