[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate

C17H13NO4 — CID 10946346

IUPAC[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-11(19)22-17(12-7-3-2-4-8-12)18-15(20)13-9-5-6-10-14(13)16(18)21/h2-10,17H,1H3
InChIKeyNSSJEKBQPKCGEU-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.54
Rot. Bonds3

About [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate

[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate (PubChem CID 10946346) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate.

Molecular Properties

Compound Name[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
PubChem CID10946346
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-11(19)22-17(12-7-3-2-4-8-12)18-15(20)13-9-5-6-10-14(13)16(18)21/h2-10,17H,1H3
InChIKeyNSSJEKBQPKCGEU-UHFFFAOYSA-N
XLogP2.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate
CID 121475879
[(7-methyl-2-oxo-3H-indol-1-yl)-phenylmethyl] acetate
CID 44668531
[(1S)-2-oxo-1,2-diphenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926233
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
benzhydryl acetate;hydrazine
CID 122610283
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate
CID 10981904
2,2-bis(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 14542722
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940

Frequently Asked Questions

What is the IUPAC name of [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate?
The IUPAC name of [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate (CID 10946346) is [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate.
What is the SMILES notation for [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate?
The canonical SMILES for [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate is CC(=O)OC(c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate?
The InChIKey is NSSJEKBQPKCGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-11(19)22-17(12-7-3-2-4-8-12)18-15(20)13-9-5-6-10-14(13)16(18)21/h2-10,17H,1H3.
What are the key properties of [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate?
[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate has a molecular weight of 295.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate is sourced from PubChem (CID 10946346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).