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

C22H17FI4N2O5 — CID 99655877

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
SMILESCC(C)C[C@H](C(=O)OCC(=O)Nc1ccccc1F)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
InChIInChI=1S/C22H17FI4N2O5/c1-9(2)7-12(22(33)34-8-13(30)28-11-6-4-3-5-10(11)23)29-20(31)14-15(21(29)32)17(25)19(27)18(26)16(14)24/h3-6,9,12H,7-8H2,1-2H3,(H,28,30)/t12-/m1/s1
InChIKeyUHWPDANVVUBWEZ-GFCCVEGCSA-N
MW916.00 g/mol
LogP5.44
Rot. Bonds7

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

[2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 99655877) has the molecular formula C22H17FI4N2O5 and a molecular weight of 916.00 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
PubChem CID99655877
Molecular FormulaC22H17FI4N2O5
Molecular Weight916.00 g/mol
Exact Mass915.73
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
SMILESCC(C)C[C@H](C(=O)OCC(=O)Nc1ccccc1F)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
InChIInChI=1S/C22H17FI4N2O5/c1-9(2)7-12(22(33)34-8-13(30)28-11-6-4-3-5-10(11)23)29-20(31)14-15(21(29)32)17(25)19(27)18(26)16(14)24/h3-6,9,12H,7-8H2,1-2H3,(H,28,30)/t12-/m1/s1
InChIKeyUHWPDANVVUBWEZ-GFCCVEGCSA-N
XLogP5.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.00
LogP ≤ 55.44
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'}

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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-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-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
CID 99657403
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 4656674
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 22693902
[2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate
CID 4617793
[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789874
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4127738
[2-(2,3-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
CID 99657508
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (CID 99655877) is [2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is CC(C)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] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?
The InChIKey is UHWPDANVVUBWEZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H17FI4N2O5/c1-9(2)7-12(22(33)34-8-13(30)28-11-6-4-3-5-10(11)23)29-20(31)14-15(21(29)32)17(25)19(27)18(26)16(14)24/h3-6,9,12H,7-8H2,1-2H3,(H,28,30)/t12-/m1/s1.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?
[2-(2-fluoroanilino)-2-oxoethyl] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 916.00 g/mol, XLogP of 5.44, 7 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] (2R)-4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 99655877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).