[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C24H16ClFN2O5 — CID 4803648

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cc2C1=O
InChIInChI=1S/C24H16ClFN2O5/c1-13-4-2-3-5-20(13)28-22(30)16-8-6-14(10-17(16)23(28)31)24(32)33-12-21(29)27-15-7-9-19(26)18(25)11-15/h2-11H,12H2,1H3,(H,27,29)
InChIKeyVVYZCFLUDALEJA-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.38
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4803648) has the molecular formula C24H16ClFN2O5 and a molecular weight of 466.85 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4803648
Molecular FormulaC24H16ClFN2O5
Molecular Weight466.85 g/mol
Exact Mass466.07
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cc2C1=O
InChIInChI=1S/C24H16ClFN2O5/c1-13-4-2-3-5-20(13)28-22(30)16-8-6-14(10-17(16)23(28)31)24(32)33-12-21(29)27-15-7-9-19(26)18(25)11-15/h2-11H,12H2,1H3,(H,27,29)
InChIKeyVVYZCFLUDALEJA-UHFFFAOYSA-N
XLogP4.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.38
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-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802518
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2477550
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1189957
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
N-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7900395
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4803648) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cc2C1=O.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VVYZCFLUDALEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O5/c1-13-4-2-3-5-20(13)28-22(30)16-8-6-14(10-17(16)23(28)31)24(32)33-12-21(29)27-15-7-9-19(26)18(25)11-15/h2-11H,12H2,1H3,(H,27,29).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 466.85 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4803648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).