[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate

C22H14ClF3I4N2O5 — CID 99657426

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 99657426) has the molecular formula C22H14ClF3I4N2O5 and a molecular weight of 986.43 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

• Compound Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
• PubChem CID: 99657426
• Molecular Formula: C22H14ClF3I4N2O5
• Molecular Weight: 986.43 g/mol
• Exact Mass: 985.67
• IUPAC Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
• SMILES: CC(C)[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
• InChI: InChI=1S/C22H14ClF3I4N2O5/c1-7(2)18(32-19(34)12-13(20(32)35)15(28)17(30)16(29)14(12)27)21(36)37-6-11(33)31-10-5-8(22(24,25)26)3-4-9(10)23/h3-5,7,18H,6H2,1-2H3,(H,31,33)/t18-/m1/s1
• InChIKey: AZONEASZBZIABV-GOSISDBHSA-N
• XLogP: 6.58
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.43
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?

The IUPAC name of [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) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate.

What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?

The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate is CC(C)[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O.

What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?

The InChIKey is AZONEASZBZIABV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H14ClF3I4N2O5/c1-7(2)18(32-19(34)12-13(20(32)35)15(28)17(30)16(29)14(12)27)21(36)37-6-11(33)31-10-5-8(22(24,25)26)3-4-9(10)23/h3-5,7,18H,6H2,1-2H3,(H,31,33)/t18-/m1/s1.

What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate?

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 986.43 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 99657426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).