[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C24H17FN2O5 — CID 2599918

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C24H17FN2O5/c1-14(21(28)26-20-12-5-4-11-19(20)25)32-24(31)15-7-6-8-16(13-15)27-22(29)17-9-2-3-10-18(17)23(27)30/h2-14H,1H3,(H,26,28)/t14-/m0/s1
InChIKeyXOJZWCAGTDTOND-AWEZNQCLSA-N
MW432.41 g/mol
LogP3.81
Rot. Bonds5

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2599918) has the molecular formula C24H17FN2O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2599918
Molecular FormulaC24H17FN2O5
Molecular Weight432.41 g/mol
Exact Mass432.11
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C24H17FN2O5/c1-14(21(28)26-20-12-5-4-11-19(20)25)32-24(31)15-7-6-8-16(13-15)27-22(29)17-9-2-3-10-18(17)23(27)30/h2-14H,1H3,(H,26,28)/t14-/m0/s1
InChIKeyXOJZWCAGTDTOND-AWEZNQCLSA-N
XLogP3.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.81
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

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55403762
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969290
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518669
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624535
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606399
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55541712
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669485
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748017
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505819

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 2599918) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate is C[C@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is XOJZWCAGTDTOND-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H17FN2O5/c1-14(21(28)26-20-12-5-4-11-19(20)25)32-24(31)15-7-6-8-16(13-15)27-22(29)17-9-2-3-10-18(17)23(27)30/h2-14H,1H3,(H,26,28)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 432.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2599918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).