[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C24H17BrN2O5 — CID 4802518

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Br)c3)cc2C1=O
InChIInChI=1S/C24H17BrN2O5/c1-14-5-2-3-8-20(14)27-22(29)18-10-9-15(11-19(18)23(27)30)24(31)32-13-21(28)26-17-7-4-6-16(25)12-17/h2-12H,13H2,1H3,(H,26,28)
InChIKeyFDJWVOOIGUVMQP-UHFFFAOYSA-N
MW493.31 g/mol
LogP4.35
Rot. Bonds5

About [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4802518) has the molecular formula C24H17BrN2O5 and a molecular weight of 493.31 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4802518
Molecular FormulaC24H17BrN2O5
Molecular Weight493.31 g/mol
Exact Mass492.03
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Br)c3)cc2C1=O
InChIInChI=1S/C24H17BrN2O5/c1-14-5-2-3-8-20(14)27-22(29)18-10-9-15(11-19(18)23(27)30)24(31)32-13-21(28)26-17-7-4-6-16(25)12-17/h2-12H,13H2,1H3,(H,26,28)
InChIKeyFDJWVOOIGUVMQP-UHFFFAOYSA-N
XLogP4.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.35
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-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4803648
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1189957
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593325
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593500
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4802518) is [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Br)c3)cc2C1=O.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FDJWVOOIGUVMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O5/c1-14-5-2-3-8-20(14)27-22(29)18-10-9-15(11-19(18)23(27)30)24(31)32-13-21(28)26-17-7-4-6-16(25)12-17/h2-12H,13H2,1H3,(H,26,28).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 493.31 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4802518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).