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

C18H18ClI3N2O8 — CID 23186519

IUPAC[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
SMILESCOCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C18H18ClI3N2O8/c1-7(25)31-5-9(32-8(2)26)4-23-18(29)12-13(20)11(17(19)28)14(21)16(15(12)22)24-10(27)6-30-3/h9H,4-6H2,1-3H3,(H,23,29)(H,24,27)
InChIKeyXQIOTXLQVLNJHR-UHFFFAOYSA-N
MW806.51 g/mol
LogP2.69
Rot. Bonds10

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

[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate (PubChem CID 23186519) has the molecular formula C18H18ClI3N2O8 and a molecular weight of 806.51 g/mol. Its IUPAC name is [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
PubChem CID23186519
Molecular FormulaC18H18ClI3N2O8
Molecular Weight806.51 g/mol
Exact Mass805.79
IUPAC Name[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate
SMILESCOCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C18H18ClI3N2O8/c1-7(25)31-5-9(32-8(2)26)4-23-18(29)12-13(20)11(17(19)28)14(21)16(15(12)22)24-10(27)6-30-3/h9H,4-6H2,1-3H3,(H,23,29)(H,24,27)
InChIKeyXQIOTXLQVLNJHR-UHFFFAOYSA-N
XLogP2.69
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate (CID 23186519) is [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate is COCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)NCC(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]amino]propyl] acetate?
The InChIKey is XQIOTXLQVLNJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClI3N2O8/c1-7(25)31-5-9(32-8(2)26)4-23-18(29)12-13(20)11(17(19)28)14(21)16(15(12)22)24-10(27)6-30-3/h9H,4-6H2,1-3H3,(H,23,29)(H,24,27).
What are the key properties of [2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate?
[2-acetyloxy-3-[[3-carbonochloridoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propyl] acetate has a molecular weight of 806.51 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 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]amino]propyl] acetate is sourced from PubChem (CID 23186519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).