(1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate

C17H19I3N2O6 — CID 11377613

IUPAC(1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCOC(=O)C(CC)OC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C17H19I3N2O6/c1-5-9(16(25)27-6-2)28-17(26)10-11(18)14(21-7(3)23)13(20)15(12(10)19)22-8(4)24/h9H,5-6H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyOMKHOPCNRZFJMY-UHFFFAOYSA-N
MW728.06 g/mol
LogP3.92
Rot. Bonds7

About (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate

(1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 11377613) has the molecular formula C17H19I3N2O6 and a molecular weight of 728.06 g/mol. Its IUPAC name is (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID11377613
Molecular FormulaC17H19I3N2O6
Molecular Weight728.06 g/mol
Exact Mass727.84
IUPAC Name(1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCOC(=O)C(CC)OC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C17H19I3N2O6/c1-5-9(16(25)27-6-2)28-17(26)10-11(18)14(21-7(3)23)13(20)15(12(10)19)22-8(4)24/h9H,5-6H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyOMKHOPCNRZFJMY-UHFFFAOYSA-N
XLogP3.92
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.06
LogP ≤ 53.92
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 (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate (CID 11377613) is (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate is CCOC(=O)C(CC)OC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.
What is the InChIKey of (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is OMKHOPCNRZFJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19I3N2O6/c1-5-9(16(25)27-6-2)28-17(26)10-11(18)14(21-7(3)23)13(20)15(12(10)19)22-8(4)24/h9H,5-6H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
(1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 728.06 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxobutan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 11377613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).