ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate

C12H13ClINO3 — CID 113257827

IUPACethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C12H13ClINO3/c1-2-18-12(17)6-5-11(16)15-10-4-3-8(13)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyZLIHPLDJBVOIAT-UHFFFAOYSA-N
MW381.60 g/mol
LogP3.23
Rot. Bonds5

About ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate

ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate (PubChem CID 113257827) has the molecular formula C12H13ClINO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
PubChem CID113257827
Molecular FormulaC12H13ClINO3
Molecular Weight381.60 g/mol
Exact Mass380.96
IUPAC Nameethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C12H13ClINO3/c1-2-18-12(17)6-5-11(16)15-10-4-3-8(13)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyZLIHPLDJBVOIAT-UHFFFAOYSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
ethyl 3-(4-chloro-2-iodoanilino)propanoate
CID 107634917
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
N-(4-chloro-2-iodophenyl)-3-methoxypropanamide
CID 103766747
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
CID 103764005
N-(4-chloro-2-iodophenyl)-4-methylpentanamide
CID 103766832
N-(4-chloro-2-iodophenyl)-3-methylsulfanylpropanamide
CID 103766867
5-(4-chloro-2-iodoanilino)-5-oxopentanoic acid
CID 104573932
methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate
CID 175254190
2-bromo-N-(4-chloro-2-iodophenyl)acetamide
CID 107624932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate (CID 113257827) is ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(Cl)cc1I.
What is the InChIKey of ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate?
The InChIKey is ZLIHPLDJBVOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO3/c1-2-18-12(17)6-5-11(16)15-10-4-3-8(13)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate?
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate has a molecular weight of 381.60 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate is sourced from PubChem (CID 113257827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).