(5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate

C18H21I3N2O6 — CID 15233596

IUPAC(5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCOC(=O)CCCCOC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C18H21I3N2O6/c1-4-28-11(26)7-5-6-8-29-18(27)12-13(19)16(22-9(2)24)15(21)17(14(12)20)23-10(3)25/h4-8H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyAVOSOMZOWGLDHQ-UHFFFAOYSA-N
MW742.09 g/mol
LogP4.31
Rot. Bonds9

About (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate

(5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 15233596) has the molecular formula C18H21I3N2O6 and a molecular weight of 742.09 g/mol. Its IUPAC name is (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name(5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID15233596
Molecular FormulaC18H21I3N2O6
Molecular Weight742.09 g/mol
Exact Mass741.85
IUPAC Name(5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCOC(=O)CCCCOC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C18H21I3N2O6/c1-4-28-11(26)7-5-6-8-29-18(27)12-13(19)16(22-9(2)24)15(21)17(14(12)20)23-10(3)25/h4-8H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyAVOSOMZOWGLDHQ-UHFFFAOYSA-N
XLogP4.31
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.09
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate (CID 15233596) is (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate is CCOC(=O)CCCCOC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.
What is the InChIKey of (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is AVOSOMZOWGLDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21I3N2O6/c1-4-28-11(26)7-5-6-8-29-18(27)12-13(19)16(22-9(2)24)15(21)17(14(12)20)23-10(3)25/h4-8H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate?
(5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 742.09 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-5-oxopentyl) 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 15233596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).