[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C18H11Cl3N2O5 — CID 35776828

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H11Cl3N2O5/c19-9-2-1-3-10(4-9)22-15(24)8-28-16(25)7-23-17(26)11-5-13(20)14(21)6-12(11)18(23)27/h1-6H,7-8H2,(H,22,24)
InChIKeyVBYDPWZOQPDEJD-UHFFFAOYSA-N
MW441.65 g/mol
LogP3.42
Rot. Bonds5

About [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 35776828) has the molecular formula C18H11Cl3N2O5 and a molecular weight of 441.65 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID35776828
Molecular FormulaC18H11Cl3N2O5
Molecular Weight441.65 g/mol
Exact Mass439.97
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H11Cl3N2O5/c19-9-2-1-3-10(4-9)22-15(24)8-28-16(25)7-23-17(26)11-5-13(20)14(21)6-12(11)18(23)27/h1-6H,7-8H2,(H,22,24)
InChIKeyVBYDPWZOQPDEJD-UHFFFAOYSA-N
XLogP3.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 53.42
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-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175651
[2-(3-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554588
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554687
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727947
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630705
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554664
methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 35962636
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776839
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776787
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182361

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 35776828) is [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is VBYDPWZOQPDEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N2O5/c19-9-2-1-3-10(4-9)22-15(24)8-28-16(25)7-23-17(26)11-5-13(20)14(21)6-12(11)18(23)27/h1-6H,7-8H2,(H,22,24).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 441.65 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 35776828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).