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

C14H14I3NO5 — CID 18429177

IUPAC[2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate
SMILESCC(=O)OCC(Cc1c(I)cc(I)c(C(N)=O)c1I)OC(C)=O
InChIInChI=1S/C14H14I3NO5/c1-6(19)22-5-8(23-7(2)20)3-9-10(15)4-11(16)12(13(9)17)14(18)21/h4,8H,3,5H2,1-2H3,(H2,18,21)
InChIKeyXCFPCEPEECZWKB-UHFFFAOYSA-N
MW656.98 g/mol
LogP2.64
Rot. Bonds6

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

[2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate (PubChem CID 18429177) has the molecular formula C14H14I3NO5 and a molecular weight of 656.98 g/mol. Its IUPAC name is [2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate
PubChem CID18429177
Molecular FormulaC14H14I3NO5
Molecular Weight656.98 g/mol
Exact Mass656.80
IUPAC Name[2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate
SMILESCC(=O)OCC(Cc1c(I)cc(I)c(C(N)=O)c1I)OC(C)=O
InChIInChI=1S/C14H14I3NO5/c1-6(19)22-5-8(23-7(2)20)3-9-10(15)4-11(16)12(13(9)17)14(18)21/h4,8H,3,5H2,1-2H3,(H2,18,21)
InChIKeyXCFPCEPEECZWKB-UHFFFAOYSA-N
XLogP2.64
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.98
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-carbamoyl-2,4,6-triiodophenyl)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate (CID 18429177) is [2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate is CC(=O)OCC(Cc1c(I)cc(I)c(C(N)=O)c1I)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate?
The InChIKey is XCFPCEPEECZWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14I3NO5/c1-6(19)22-5-8(23-7(2)20)3-9-10(15)4-11(16)12(13(9)17)14(18)21/h4,8H,3,5H2,1-2H3,(H2,18,21).
What are the key properties of [2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate?
[2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate has a molecular weight of 656.98 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(3-carbamoyl-2,4,6-triiodophenyl)propyl] acetate is sourced from PubChem (CID 18429177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).