[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C20H20INO4 — CID 46611431

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(I)c2)cc1C
InChIInChI=1S/C20H20INO4/c1-13-6-7-15(10-14(13)2)18(23)8-9-20(25)26-12-19(24)22-17-5-3-4-16(21)11-17/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,24)
InChIKeyGCFHBIWVJSSIJR-UHFFFAOYSA-N
MW465.29 g/mol
LogP4.05
Rot. Bonds7

About [2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 46611431) has the molecular formula C20H20INO4 and a molecular weight of 465.29 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID46611431
Molecular FormulaC20H20INO4
Molecular Weight465.29 g/mol
Exact Mass465.04
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(I)c2)cc1C
InChIInChI=1S/C20H20INO4/c1-13-6-7-15(10-14(13)2)18(23)8-9-20(25)26-12-19(24)22-17-5-3-4-16(21)11-17/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,24)
InChIKeyGCFHBIWVJSSIJR-UHFFFAOYSA-N
XLogP4.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.05
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-(2-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611519
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750926
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128165
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227164
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128199
N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26757675
[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014515
propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108808028
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 46611431) is [2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cccc(I)c2)cc1C.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is GCFHBIWVJSSIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO4/c1-13-6-7-15(10-14(13)2)18(23)8-9-20(25)26-12-19(24)22-17-5-3-4-16(21)11-17/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,24).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 465.29 g/mol, XLogP of 4.05, 7 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] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 46611431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).