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

C24H17ClN2O5 — CID 4801085

IUPAC[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)NCc1ccccc1
InChIInChI=1S/C24H17ClN2O5/c25-17-7-9-18(10-8-17)27-22(29)19-11-6-16(12-20(19)23(27)30)24(31)32-14-21(28)26-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,28)
InChIKeyOHULIWXBJBPMOD-UHFFFAOYSA-N
MW448.86 g/mol
LogP3.61
Rot. Bonds6

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

[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4801085) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4801085
Molecular FormulaC24H17ClN2O5
Molecular Weight448.86 g/mol
Exact Mass448.08
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)NCc1ccccc1
InChIInChI=1S/C24H17ClN2O5/c25-17-7-9-18(10-8-17)27-22(29)19-11-6-16(12-20(19)23(27)30)24(31)32-14-21(28)26-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,28)
InChIKeyOHULIWXBJBPMOD-UHFFFAOYSA-N
XLogP3.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.61
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-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2527399
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204316
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348
[2-(benzylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2500126
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 55394483
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4801085) is [2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OHULIWXBJBPMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c25-17-7-9-18(10-8-17)27-22(29)19-11-6-16(12-20(19)23(27)30)24(31)32-14-21(28)26-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,28).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 448.86 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4801085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).