[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C19H14F2N2O5 — CID 2596801

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1cc(F)ccc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14F2N2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-15-8-11(20)6-7-14(15)21/h2-8,10H,9H2,1H3,(H,22,24)/t10-/m0/s1
InChIKeyNVWLIPFKKSKNQI-JTQLQIEISA-N
MW388.33 g/mol
LogP2.13
Rot. Bonds5

About [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2596801) has the molecular formula C19H14F2N2O5 and a molecular weight of 388.33 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2596801
Molecular FormulaC19H14F2N2O5
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1cc(F)ccc1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H14F2N2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-15-8-11(20)6-7-14(15)21/h2-8,10H,9H2,1H3,(H,22,24)/t10-/m0/s1
InChIKeyNVWLIPFKKSKNQI-JTQLQIEISA-N
XLogP2.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.13
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-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572264
[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1182293
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2398327
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8570087
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926263
[2-(4-tert-butylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2453898
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46508926
[2-oxo-2-(4-phenoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2346308
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596980
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816388

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2596801) is [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)Nc1cc(F)ccc1F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NVWLIPFKKSKNQI-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14F2N2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-15-8-11(20)6-7-14(15)21/h2-8,10H,9H2,1H3,(H,22,24)/t10-/m0/s1.
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 388.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2596801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).