[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate

C13H8Cl2I3NO5 — CID 88753858

IUPAC[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C13H8Cl2I3NO5/c1-2-5(21)24-3-4(20)19-11-9(17)6(12(14)22)8(16)7(10(11)18)13(15)23/h2-3H2,1H3,(H,19,20)
InChIKeyLBJFPMPSYBLNHA-UHFFFAOYSA-N
MW709.83 g/mol
LogP4.15
Rot. Bonds6

About [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate

[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate (PubChem CID 88753858) has the molecular formula C13H8Cl2I3NO5 and a molecular weight of 709.83 g/mol. Its IUPAC name is [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate
PubChem CID88753858
Molecular FormulaC13H8Cl2I3NO5
Molecular Weight709.83 g/mol
Exact Mass708.69
IUPAC Name[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C13H8Cl2I3NO5/c1-2-5(21)24-3-4(20)19-11-9(17)6(12(14)22)8(16)7(10(11)18)13(15)23/h2-3H2,1H3,(H,19,20)
InChIKeyLBJFPMPSYBLNHA-UHFFFAOYSA-N
XLogP4.15
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate with MolForge

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

Launch Full Analysis

Related Compounds

2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride
CID 58140419
5-[[6-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
CID 151786236
[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane
CID 168948528
[2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate
CID 141232571
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate
CID 163978188
5-[[3-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-methyl-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
CID 150736773
[2-(methylamino)-2-oxoethyl] propanoate
CID 131176227
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
CID 7851463
[2-(4-methoxyanilino)-2-oxoethyl] propanoate
CID 7851370
[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 23362642
[2-(naphthalen-1-ylamino)-2-oxoethyl] propanoate
CID 2352930

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate?
The IUPAC name of [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate (CID 88753858) is [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate.
What is the SMILES notation for [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate?
The canonical SMILES for [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate?
The InChIKey is LBJFPMPSYBLNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2I3NO5/c1-2-5(21)24-3-4(20)19-11-9(17)6(12(14)22)8(16)7(10(11)18)13(15)23/h2-3H2,1H3,(H,19,20).
What are the key properties of [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate?
[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate has a molecular weight of 709.83 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate is sourced from PubChem (CID 88753858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).