[2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C20H22N2O6 — CID 4020585

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H22N2O6/c1-12(23)13-6-4-5-9-16(13)21-17(24)11-28-18(25)10-22-19(26)14-7-2-3-8-15(14)20(22)27/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3,(H,21,24)
InChIKeyJXBKPMGWACFNFO-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.55
Rot. Bonds6

About [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4020585) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID4020585
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H22N2O6/c1-12(23)13-6-4-5-9-16(13)21-17(24)11-28-18(25)10-22-19(26)14-7-2-3-8-15(14)20(22)27/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3,(H,21,24)
InChIKeyJXBKPMGWACFNFO-UHFFFAOYSA-N
XLogP1.55
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate with MolForge

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Related Compounds

Ethyl isatin-N-acetate
CID 38750
[2-(4-Acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24820052
ethyl (5-methyl-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate
CID 3156770
isopropyl (2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate
CID 4328866
2-(2,6-dioxopiperidin-3-yl)-4-(4,7,10-trioxa-1-azaundecan-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 139441794
2-Oxo-2-phenylethyl 2-(4-(1,3-dioxoisoindolin-2-yl)benzamido)acetate
CID 1616206
Ethyl 2-(7-methyl-2,3-dioxoindol-1-yl)acetate
CID 2141777
2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methoxy]-2-oxoethyl (2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate
CID 2171175
[2-(Benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2404497
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 2416741
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate
CID 2511223
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2563350

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4020585) is [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is CC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is JXBKPMGWACFNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12(23)13-6-4-5-9-16(13)21-17(24)11-28-18(25)10-22-19(26)14-7-2-3-8-15(14)20(22)27/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3,(H,21,24).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 386.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4020585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).