[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate

C19H20ClI3N2O8 — CID 58140422

IUPAC[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate
SMILESCOCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)N(C)CC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C19H20ClI3N2O8/c1-8(26)32-6-10(33-9(2)27)5-25(3)19(30)13-14(21)12(18(20)29)15(22)17(16(13)23)24-11(28)7-31-4/h10H,5-7H2,1-4H3,(H,24,28)
InChIKeyLKXWFCUYAAZGPA-UHFFFAOYSA-N
MW820.54 g/mol
LogP3.03
Rot. Bonds10

About [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate

[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate (PubChem CID 58140422) has the molecular formula C19H20ClI3N2O8 and a molecular weight of 820.54 g/mol. Its IUPAC name is [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate
PubChem CID58140422
Molecular FormulaC19H20ClI3N2O8
Molecular Weight820.54 g/mol
Exact Mass819.80
IUPAC Name[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate
SMILESCOCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)N(C)CC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C19H20ClI3N2O8/c1-8(26)32-6-10(33-9(2)27)5-25(3)19(30)13-14(21)12(18(20)29)15(22)17(16(13)23)24-11(28)7-31-4/h10H,5-7H2,1-4H3,(H,24,28)
InChIKeyLKXWFCUYAAZGPA-UHFFFAOYSA-N
XLogP3.03
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate (CID 58140422) is [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate is COCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)N(C)CC(COC(C)=O)OC(C)=O)c1I.
What is the InChIKey of [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate?
The InChIKey is LKXWFCUYAAZGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClI3N2O8/c1-8(26)32-6-10(33-9(2)27)5-25(3)19(30)13-14(21)12(18(20)29)15(22)17(16(13)23)24-11(28)7-31-4/h10H,5-7H2,1-4H3,(H,24,28).
What are the key properties of [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate?
[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate has a molecular weight of 820.54 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]-methylamino]propyl] acetate is sourced from PubChem (CID 58140422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).