[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C21H19NO6 — CID 7763826

IUPAC[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO6/c1-3-27-15-10-8-14(9-11-15)19(24)13(2)28-18(23)12-22-20(25)16-6-4-5-7-17(16)21(22)26/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyYQVCDNPWPOGLNW-ZDUSSCGKSA-N
MW381.38 g/mol
LogP2.50
Rot. Bonds7

About [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7763826) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID7763826
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO6/c1-3-27-15-10-8-14(9-11-15)19(24)13(2)28-18(23)12-22-20(25)16-6-4-5-7-17(16)21(22)26/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyYQVCDNPWPOGLNW-ZDUSSCGKSA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.50
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

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951318
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822176
(1-oxo-1-phenylpropan-2-yl) 3-(4-ethoxyphenoxy)propanoate
CID 55317467
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 7704381
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4249582
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310558
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7242381
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796935
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
[(1R)-1-(4-fluorophenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763359
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587805

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 7763826) is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is CCOc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is YQVCDNPWPOGLNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-27-15-10-8-14(9-11-15)19(24)13(2)28-18(23)12-22-20(25)16-6-4-5-7-17(16)21(22)26/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 381.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7763826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).