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

C18H18Cl2N2O5 — CID 4803429

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2N2O5/c19-12-6-3-7-13(20)16(12)21-14(23)9-27-15(24)8-22-17(25)10-4-1-2-5-11(10)18(22)26/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,21,23)
InChIKeyDYUJSJZVSVQBPO-UHFFFAOYSA-N
MW413.26 g/mol
LogP2.65
Rot. Bonds5

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

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4803429) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID4803429
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2N2O5/c19-12-6-3-7-13(20)16(12)21-14(23)9-27-15(24)8-22-17(25)10-4-1-2-5-11(10)18(22)26/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,21,23)
InChIKeyDYUJSJZVSVQBPO-UHFFFAOYSA-N
XLogP2.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[Cyclohexyl(oxo)methyl]amino]acetic acid [2-(2-chloroanilino)-2-oxoethyl] ester
CID 2547325
[2-(3-Chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3576709
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4449945
[2-(3,5-Dichloroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1662626
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4275093
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4857826
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 24980067
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24982839
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4047599
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4803803
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 24687808
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 16321191

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4803429) is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is DYUJSJZVSVQBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c19-12-6-3-7-13(20)16(12)21-14(23)9-27-15(24)8-22-17(25)10-4-1-2-5-11(10)18(22)26/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,21,23).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 413.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4803429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).