[(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate

C21H19NO6 — CID 132579967

IUPAC[(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO6/c1-13(23)27-12-19(28-14(2)24)16-9-7-15(8-10-16)11-22-20(25)17-5-3-4-6-18(17)21(22)26/h3-10,19H,11-12H2,1-2H3/t19-/m1/s1
InChIKeyUQHRNYZNJCHRPK-LJQANCHMSA-N
MW381.38 g/mol
LogP2.65
Rot. Bonds6

About [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate

[(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate (PubChem CID 132579967) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate
PubChem CID132579967
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO6/c1-13(23)27-12-19(28-14(2)24)16-9-7-15(8-10-16)11-22-20(25)17-5-3-4-6-18(17)21(22)26/h3-10,19H,11-12H2,1-2H3/t19-/m1/s1
InChIKeyUQHRNYZNJCHRPK-LJQANCHMSA-N
XLogP2.65
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
Methyl 4-Isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[e]isoindole-6-carboxylate
CID 45484160
MS-2764
CID 3796131
4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 747553
Isoindolinone scaffold, 53
CID 16090405
Isoindolinone scaffold, 13
CID 16090434
Isoindolinone scaffold, 57
CID 16090453
[2-(Dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2499204
2-[4-[3-(2-Hydroxypropan-2-yl)-1-oxoisochromen-7-yl]but-3-ynyl]isoindole-1,3-dione
CID 44142308

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate (CID 132579967) is [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate?
The InChIKey is UQHRNYZNJCHRPK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19NO6/c1-13(23)27-12-19(28-14(2)24)16-9-7-15(8-10-16)11-22-20(25)17-5-3-4-6-18(17)21(22)26/h3-10,19H,11-12H2,1-2H3/t19-/m1/s1.
What are the key properties of [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate?
[(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate has a molecular weight of 381.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]ethyl] acetate is sourced from PubChem (CID 132579967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).