[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C24H16ClN3O6 — CID 2527399

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C24H16ClN3O6/c25-15-4-8-17(9-5-15)28-22(31)18-10-3-14(11-19(18)23(28)32)24(33)34-12-20(29)27-16-6-1-13(2-7-16)21(26)30/h1-11H,12H2,(H2,26,30)(H,27,29)
InChIKeyAUIXEUVVFVDKCZ-UHFFFAOYSA-N
MW477.86 g/mol
LogP3.04
Rot. Bonds6

About [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2527399) has the molecular formula C24H16ClN3O6 and a molecular weight of 477.86 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2527399
Molecular FormulaC24H16ClN3O6
Molecular Weight477.86 g/mol
Exact Mass477.07
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C24H16ClN3O6/c25-15-4-8-17(9-5-15)28-22(31)18-10-3-14(11-19(18)23(28)32)24(33)34-12-20(29)27-16-6-1-13(2-7-16)21(26)30/h1-11H,12H2,(H2,26,30)(H,27,29)
InChIKeyAUIXEUVVFVDKCZ-UHFFFAOYSA-N
XLogP3.04
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.86
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506172
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4801085
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42980279
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967095
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506188
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55304941

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2527399) is [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AUIXEUVVFVDKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O6/c25-15-4-8-17(9-5-15)28-22(31)18-10-3-14(11-19(18)23(28)32)24(33)34-12-20(29)27-16-6-1-13(2-7-16)21(26)30/h1-11H,12H2,(H2,26,30)(H,27,29).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 477.86 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2527399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).