[2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate

C21H15FI4N2O5 — CID 99657403

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)Nc1ccccc1F)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
InChIInChI=1S/C21H15FI4N2O5/c1-8(2)18(21(32)33-7-11(29)27-10-6-4-3-5-9(10)22)28-19(30)12-13(20(28)31)15(24)17(26)16(25)14(12)23/h3-6,8,18H,7H2,1-2H3,(H,27,29)/t18-/m0/s1
InChIKeyRNFBSLXVKXMNOE-SFHVURJKSA-N
MW901.97 g/mol
LogP5.05
Rot. Bonds6

About [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate

[2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 99657403) has the molecular formula C21H15FI4N2O5 and a molecular weight of 901.97 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID99657403
Molecular FormulaC21H15FI4N2O5
Molecular Weight901.97 g/mol
Exact Mass901.71
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)Nc1ccccc1F)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
InChIInChI=1S/C21H15FI4N2O5/c1-8(2)18(21(32)33-7-11(29)27-10-6-4-3-5-9(10)22)28-19(30)12-13(20(28)31)15(24)17(26)16(25)14(12)23/h3-6,8,18H,7H2,1-2H3,(H,27,29)/t18-/m0/s1
InChIKeyRNFBSLXVKXMNOE-SFHVURJKSA-N
XLogP5.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.97
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 22693900
[2-(2-fluoroanilino)-2-oxoethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99655875
[2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99655877
[2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
CID 99657508
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
CID 99657338
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
CID 99657426
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99655861
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 99657322
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 5134216
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748017
[2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 4533167
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate (CID 99657403) is [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate is CC(C)[C@@H](C(=O)OCC(=O)Nc1ccccc1F)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is RNFBSLXVKXMNOE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15FI4N2O5/c1-8(2)18(21(32)33-7-11(29)27-10-6-4-3-5-9(10)22)28-19(30)12-13(20(28)31)15(24)17(26)16(25)14(12)23/h3-6,8,18H,7H2,1-2H3,(H,27,29)/t18-/m0/s1.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?
[2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 901.97 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 99657403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).