butoxymethyl 3-acetamido-2,4,6-triiodobenzoate

C14H16I3NO4 — CID 20548180

IUPACbutoxymethyl 3-acetamido-2,4,6-triiodobenzoate
SMILESCCCCOCOC(=O)c1c(I)cc(I)c(NC(C)=O)c1I
InChIInChI=1S/C14H16I3NO4/c1-3-4-5-21-7-22-14(20)11-9(15)6-10(16)13(12(11)17)18-8(2)19/h6H,3-5,7H2,1-2H3,(H,18,19)
InChIKeyJRKAQEQYAGTSGY-UHFFFAOYSA-N
MW643.00 g/mol
LogP4.39
Rot. Bonds7

About butoxymethyl 3-acetamido-2,4,6-triiodobenzoate

butoxymethyl 3-acetamido-2,4,6-triiodobenzoate (PubChem CID 20548180) has the molecular formula C14H16I3NO4 and a molecular weight of 643.00 g/mol. Its IUPAC name is butoxymethyl 3-acetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Namebutoxymethyl 3-acetamido-2,4,6-triiodobenzoate
PubChem CID20548180
Molecular FormulaC14H16I3NO4
Molecular Weight643.00 g/mol
Exact Mass642.82
IUPAC Namebutoxymethyl 3-acetamido-2,4,6-triiodobenzoate
SMILESCCCCOCOC(=O)c1c(I)cc(I)c(NC(C)=O)c1I
InChIInChI=1S/C14H16I3NO4/c1-3-4-5-21-7-22-14(20)11-9(15)6-10(16)13(12(11)17)18-8(2)19/h6H,3-5,7H2,1-2H3,(H,18,19)
InChIKeyJRKAQEQYAGTSGY-UHFFFAOYSA-N
XLogP4.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.00
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 23362642
3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide
CID 153287362
3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
CID 87617335
pentoxymethyl benzoate
CID 67613066
[2-(4-methoxyphenyl)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 18991470
3-(hexylamino)-2,4,6-triiodobenzoic acid
CID 24835180
3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid;3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
CID 87617334
dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 59638639
bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate
CID 10034051
(2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid
CID 129373346
sodium 2,4,6-triiodo-3-(propanoylamino)benzoate
CID 24835226
2-butoxyethyl 3-acetamido-4-fluorobenzoate
CID 52736601

Frequently Asked Questions

What is the IUPAC name of butoxymethyl 3-acetamido-2,4,6-triiodobenzoate?
The IUPAC name of butoxymethyl 3-acetamido-2,4,6-triiodobenzoate (CID 20548180) is butoxymethyl 3-acetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for butoxymethyl 3-acetamido-2,4,6-triiodobenzoate?
The canonical SMILES for butoxymethyl 3-acetamido-2,4,6-triiodobenzoate is CCCCOCOC(=O)c1c(I)cc(I)c(NC(C)=O)c1I.
What is the InChIKey of butoxymethyl 3-acetamido-2,4,6-triiodobenzoate?
The InChIKey is JRKAQEQYAGTSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3NO4/c1-3-4-5-21-7-22-14(20)11-9(15)6-10(16)13(12(11)17)18-8(2)19/h6H,3-5,7H2,1-2H3,(H,18,19).
What are the key properties of butoxymethyl 3-acetamido-2,4,6-triiodobenzoate?
butoxymethyl 3-acetamido-2,4,6-triiodobenzoate has a molecular weight of 643.00 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butoxymethyl 3-acetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 20548180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).