2-(1,3-dioxoisoindol-2-yl)ethyl benzoate

C17H13NO4 — CID 711247

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C17H13NO4/c19-15-13-8-4-5-9-14(13)16(20)18(15)10-11-22-17(21)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyGGEJXUXPXPVWNW-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.14
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl benzoate (PubChem CID 711247) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl benzoate
PubChem CID711247
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C17H13NO4/c19-15-13-8-4-5-9-14(13)16(20)18(15)10-11-22-17(21)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyGGEJXUXPXPVWNW-UHFFFAOYSA-N
XLogP2.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.14
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

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
2-benzamidoethyl Benzoate
CID 5131781
1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one
CID 455106
2-[2-(4-fluorophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 2230352
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl benzoate
CID 792579
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 4832206
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-fluorophenyl)acetate
CID 5022577
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate (CID 711247) is 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate?
The InChIKey is GGEJXUXPXPVWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15-13-8-4-5-9-14(13)16(20)18(15)10-11-22-17(21)12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl benzoate has a molecular weight of 295.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl benzoate is sourced from PubChem (CID 711247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).