[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate

C12H14INO4 — CID 8014515

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C12H14INO4/c1-2-17-8-12(16)18-7-11(15)14-10-5-3-4-9(13)6-10/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyRJSKCVXFJHJNIL-UHFFFAOYSA-N
MW363.15 g/mol
LogP1.81
Rot. Bonds6

About [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate

[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate (PubChem CID 8014515) has the molecular formula C12H14INO4 and a molecular weight of 363.15 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate
PubChem CID8014515
Molecular FormulaC12H14INO4
Molecular Weight363.15 g/mol
Exact Mass363.00
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate
SMILESCCOCC(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C12H14INO4/c1-2-17-8-12(16)18-7-11(15)14-10-5-3-4-9(13)6-10/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyRJSKCVXFJHJNIL-UHFFFAOYSA-N
XLogP1.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-iodoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 23796368
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
[2-(3-iodoanilino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 41465436
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
2-ethoxy-N-(3-hydroxyphenyl)acetamide
CID 28780663
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620
[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2410507
[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611431
[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 40782717
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564
2-ethoxy-N-(3-ethoxyphenyl)acetamide
CID 61062065
N-[3-(bromomethyl)phenyl]-2-ethoxyacetamide
CID 114307296

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate (CID 8014515) is [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate is CCOCC(=O)OCC(=O)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate?
The InChIKey is RJSKCVXFJHJNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4/c1-2-17-8-12(16)18-7-11(15)14-10-5-3-4-9(13)6-10/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate?
[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate has a molecular weight of 363.15 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate is sourced from PubChem (CID 8014515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).