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

C19H23I3N2O6 — CID 10350150

IUPAC(1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCCCC(OC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)C(=O)OCC
InChIInChI=1S/C19H23I3N2O6/c1-5-7-8-11(18(27)29-6-2)30-19(28)12-13(20)16(23-9(3)25)15(22)17(14(12)21)24-10(4)26/h11H,5-8H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyNHXWCCDZCMBFDO-UHFFFAOYSA-N
MW756.11 g/mol
LogP4.70
Rot. Bonds9

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

(1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 10350150) has the molecular formula C19H23I3N2O6 and a molecular weight of 756.11 g/mol. Its IUPAC name is (1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID10350150
Molecular FormulaC19H23I3N2O6
Molecular Weight756.11 g/mol
Exact Mass755.87
IUPAC Name(1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCCCC(OC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)C(=O)OCC
InChIInChI=1S/C19H23I3N2O6/c1-5-7-8-11(18(27)29-6-2)30-19(28)12-13(20)16(23-9(3)25)15(22)17(14(12)21)24-10(4)26/h11H,5-8H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyNHXWCCDZCMBFDO-UHFFFAOYSA-N
XLogP4.70
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.11
LogP ≤ 54.70
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-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of (1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate (CID 10350150) is (1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for (1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for (1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate is CCCCC(OC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)C(=O)OCC.
What is the InChIKey of (1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is NHXWCCDZCMBFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23I3N2O6/c1-5-7-8-11(18(27)29-6-2)30-19(28)12-13(20)16(23-9(3)25)15(22)17(14(12)21)24-10(4)26/h11H,5-8H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of (1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate?
(1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 756.11 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxohexan-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 10350150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).