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

C23H16ClF3I4N2O5 — CID 22693902

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

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 22693902) has the molecular formula C23H16ClF3I4N2O5 and a molecular weight of 1000.45 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

• Compound Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
• PubChem CID: 22693902
• Molecular Formula: C23H16ClF3I4N2O5
• Molecular Weight: 1000.45 g/mol
• Exact Mass: 999.69
• IUPAC Name: [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
• SMILES: CC(C)CC(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/C23H16ClF3I4N2O5/c1-8(2)5-12(33-20(35)14-15(21(33)36)17(29)19(31)18(30)16(14)28)22(37)38-7-13(34)32-11-6-9(23(25,26)27)3-4-10(11)24/h3-4,6,8,12H,5,7H2,1-2H3,(H,32,34)
• InChIKey: QSRPGEUDDGRVEY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.45
LogP ≤ 5	6.97
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] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate (CID 22693902) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate.

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

The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is CC(C)CC(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] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate?

The InChIKey is QSRPGEUDDGRVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3I4N2O5/c1-8(2)5-12(33-20(35)14-15(21(33)36)17(29)19(31)18(30)16(14)28)22(37)38-7-13(34)32-11-6-9(23(25,26)27)3-4-10(11)24/h3-4,6,8,12H,5,7H2,1-2H3,(H,32,34).

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

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 1000.45 g/mol, XLogP of 6.97, 7 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] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 22693902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).