[2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate

C14H10Cl2I3NO6 — CID 142745415

IUPAC[2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CCO)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C14H10Cl2I3NO6/c1-5(22)26-4-6(23)20(2-3-21)12-10(18)7(13(15)24)9(17)8(11(12)19)14(16)25/h21H,2-4H2,1H3
InChIKeyOWMPAXOSKIZIAA-UHFFFAOYSA-N
MW739.85 g/mol
LogP3.15
Rot. Bonds7

About [2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate

[2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate (PubChem CID 142745415) has the molecular formula C14H10Cl2I3NO6 and a molecular weight of 739.85 g/mol. Its IUPAC name is [2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate
PubChem CID142745415
Molecular FormulaC14H10Cl2I3NO6
Molecular Weight739.85 g/mol
Exact Mass738.70
IUPAC Name[2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CCO)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C14H10Cl2I3NO6/c1-5(22)26-4-6(23)20(2-3-21)12-10(18)7(13(15)24)9(17)8(11(12)19)14(16)25/h21H,2-4H2,1H3
InChIKeyOWMPAXOSKIZIAA-UHFFFAOYSA-N
XLogP3.15
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.85
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate?
The IUPAC name of [2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate (CID 142745415) is [2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N(CCO)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of [2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate?
The InChIKey is OWMPAXOSKIZIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2I3NO6/c1-5(22)26-4-6(23)20(2-3-21)12-10(18)7(13(15)24)9(17)8(11(12)19)14(16)25/h21H,2-4H2,1H3.
What are the key properties of [2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate?
[2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate has a molecular weight of 739.85 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate is sourced from PubChem (CID 142745415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).