[2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate

C13H14INO4 — CID 8626099

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H14INO4/c1-9(16)2-7-13(18)19-8-12(17)15-11-5-3-10(14)4-6-11/h3-6H,2,7-8H2,1H3,(H,15,17)
InChIKeyWYZZAHFSNFJKAH-UHFFFAOYSA-N
MW375.16 g/mol
LogP2.14
Rot. Bonds6

About [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate

[2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate (PubChem CID 8626099) has the molecular formula C13H14INO4 and a molecular weight of 375.16 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate
PubChem CID8626099
Molecular FormulaC13H14INO4
Molecular Weight375.16 g/mol
Exact Mass375.00
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H14INO4/c1-9(16)2-7-13(18)19-8-12(17)15-11-5-3-10(14)4-6-11/h3-6H,2,7-8H2,1H3,(H,15,17)
InChIKeyWYZZAHFSNFJKAH-UHFFFAOYSA-N
XLogP2.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 52.14
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-(4-iodoanilino)-2-oxoethyl] 2-methoxyacetate
CID 8018922
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070
[2-(4-iodoanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535303
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-oxopentanoate
CID 8626147
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
[2-(4-methylanilino)-2-oxoethyl] 2-(4-iodophenoxy)acetate
CID 55327028
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(4-iodoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2477229
N,N'-bis(4-iodophenyl)butanediamide
CID 4250378
[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717400
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 4-oxopentanoate
CID 9199194
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067520

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate (CID 8626099) is [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate is CC(=O)CCC(=O)OCC(=O)Nc1ccc(I)cc1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate?
The InChIKey is WYZZAHFSNFJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO4/c1-9(16)2-7-13(18)19-8-12(17)15-11-5-3-10(14)4-6-11/h3-6H,2,7-8H2,1H3,(H,15,17).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate?
[2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate has a molecular weight of 375.16 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate is sourced from PubChem (CID 8626099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).