5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate

C17H20I3NO5 — CID 22068730

IUPAC5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate
SMILESCCOc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCCCC(C)=O)c1I
InChIInChI=1S/C17H20I3NO5/c1-4-25-16-13(19)11(12(18)15(14(16)20)21-10(3)23)17(24)26-8-6-5-7-9(2)22/h4-8H2,1-3H3,(H,21,23)
InChIKeyPSDGTZCHSGRTDT-UHFFFAOYSA-N
MW699.06 g/mol
LogP4.77
Rot. Bonds9

About 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate

5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate (PubChem CID 22068730) has the molecular formula C17H20I3NO5 and a molecular weight of 699.06 g/mol. Its IUPAC name is 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate
PubChem CID22068730
Molecular FormulaC17H20I3NO5
Molecular Weight699.06 g/mol
Exact Mass698.85
IUPAC Name5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate
SMILESCCOc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCCCC(C)=O)c1I
InChIInChI=1S/C17H20I3NO5/c1-4-25-16-13(19)11(12(18)15(14(16)20)21-10(3)23)17(24)26-8-6-5-7-9(2)22/h4-8H2,1-3H3,(H,21,23)
InChIKeyPSDGTZCHSGRTDT-UHFFFAOYSA-N
XLogP4.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.06
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate?
The IUPAC name of 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate (CID 22068730) is 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate.
What is the SMILES notation for 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate?
The canonical SMILES for 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate is CCOc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCCCC(C)=O)c1I.
What is the InChIKey of 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate?
The InChIKey is PSDGTZCHSGRTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20I3NO5/c1-4-25-16-13(19)11(12(18)15(14(16)20)21-10(3)23)17(24)26-8-6-5-7-9(2)22/h4-8H2,1-3H3,(H,21,23).
What are the key properties of 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate?
5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate has a molecular weight of 699.06 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxohexyl 3-acetamido-5-ethoxy-2,4,6-triiodobenzoate is sourced from PubChem (CID 22068730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).