[2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate

C18H16ClI3N2O7 — CID 141232571

About [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate

[2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate (PubChem CID 141232571) has the molecular formula C18H16ClI3N2O7 and a molecular weight of 788.50 g/mol. Its IUPAC name is [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate
• PubChem CID: 141232571
• Molecular Formula: C18H16ClI3N2O7
• Molecular Weight: 788.50 g/mol
• Exact Mass: 787.78
• IUPAC Name: [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)NCC2=COC(C)(C)O2)c1I
• InChI: InChI=1S/C18H16ClI3N2O7/c1-7(25)29-6-9(26)24-15-13(21)10(16(19)27)12(20)11(14(15)22)17(28)23-4-8-5-30-18(2,3)31-8/h5H,4,6H2,1-3H3,(H,23,28)(H,24,26)
• InChIKey: TYZWRKXSVOWBNX-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate?

The IUPAC name of [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate (CID 141232571) is [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate?

The canonical SMILES for [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)NCC2=COC(C)(C)O2)c1I.

What is the InChIKey of [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate?

The InChIKey is TYZWRKXSVOWBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClI3N2O7/c1-7(25)29-6-9(26)24-15-13(21)10(16(19)27)12(20)11(14(15)22)17(28)23-4-8-5-30-18(2,3)31-8/h5H,4,6H2,1-3H3,(H,23,28)(H,24,26).

What are the key properties of [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate?

[2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate has a molecular weight of 788.50 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate is sourced from PubChem (CID 141232571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).