[2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate

C15H15I3N2O6 — CID 57135218

IUPAC[2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate
SMILESCC(=O)OCC(Cc1c(I)c(C(N)=O)c(I)c(C(N)=O)c1I)OC(C)=O
InChIInChI=1S/C15H15I3N2O6/c1-5(21)25-4-7(26-6(2)22)3-8-11(16)9(14(19)23)13(18)10(12(8)17)15(20)24/h7H,3-4H2,1-2H3,(H2,19,23)(H2,20,24)
InChIKeyLSPOLJMWTKCACL-UHFFFAOYSA-N
MW700.00 g/mol
LogP1.74
Rot. Bonds7

About [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate

[2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate (PubChem CID 57135218) has the molecular formula C15H15I3N2O6 and a molecular weight of 700.00 g/mol. Its IUPAC name is [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate
PubChem CID57135218
Molecular FormulaC15H15I3N2O6
Molecular Weight700.00 g/mol
Exact Mass699.81
IUPAC Name[2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate
SMILESCC(=O)OCC(Cc1c(I)c(C(N)=O)c(I)c(C(N)=O)c1I)OC(C)=O
InChIInChI=1S/C15H15I3N2O6/c1-5(21)25-4-7(26-6(2)22)3-8-11(16)9(14(19)23)13(18)10(12(8)17)15(20)24/h7H,3-4H2,1-2H3,(H2,19,23)(H2,20,24)
InChIKeyLSPOLJMWTKCACL-UHFFFAOYSA-N
XLogP1.74
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.00
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate (CID 57135218) is [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate is CC(=O)OCC(Cc1c(I)c(C(N)=O)c(I)c(C(N)=O)c1I)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate?
The InChIKey is LSPOLJMWTKCACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15I3N2O6/c1-5(21)25-4-7(26-6(2)22)3-8-11(16)9(14(19)23)13(18)10(12(8)17)15(20)24/h7H,3-4H2,1-2H3,(H2,19,23)(H2,20,24).
What are the key properties of [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate?
[2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate has a molecular weight of 700.00 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(3,5-dicarbamoyl-2,4,6-triiodophenyl)propyl] acetate is sourced from PubChem (CID 57135218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).