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

C12H15ClINO2 — CID 107634979

IUPACethyl 2-(4-chloro-2-iodoanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(Cl)cc1I
InChIInChI=1S/C12H15ClINO2/c1-3-10(12(16)17-4-2)15-11-6-5-8(13)7-9(11)14/h5-7,10,15H,3-4H2,1-2H3
InChIKeyCWIINZQNGFSKOW-UHFFFAOYSA-N
MW367.61 g/mol
LogP3.70
Rot. Bonds5

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

ethyl 2-(4-chloro-2-iodoanilino)butanoate (PubChem CID 107634979) has the molecular formula C12H15ClINO2 and a molecular weight of 367.61 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-iodoanilino)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-iodoanilino)butanoate
PubChem CID107634979
Molecular FormulaC12H15ClINO2
Molecular Weight367.61 g/mol
Exact Mass366.98
IUPAC Nameethyl 2-(4-chloro-2-iodoanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(Cl)cc1I
InChIInChI=1S/C12H15ClINO2/c1-3-10(12(16)17-4-2)15-11-6-5-8(13)7-9(11)14/h5-7,10,15H,3-4H2,1-2H3
InChIKeyCWIINZQNGFSKOW-UHFFFAOYSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.61
LogP ≤ 53.70
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

2-(4-chloro-2-iodoanilino)butanamide
CID 107635331
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
ethyl 3-(4-chloro-2-iodoanilino)propanoate
CID 107634917
ethyl 2-(2,3-dichloroanilino)butanoate
CID 64667551
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637817
2-bromo-N-(4-chloro-2-iodophenyl)butanamide
CID 107624936
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
CID 103764005
3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid
CID 107635004
ethyl N-(5-chloro-2-iodophenyl)carbamate
CID 22490681
2-methylpropyl N-(4-chloro-2-iodophenyl)carbamate
CID 107640719
ethyl 2-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]butanoate
CID 171677526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-iodoanilino)butanoate?
The IUPAC name of ethyl 2-(4-chloro-2-iodoanilino)butanoate (CID 107634979) is ethyl 2-(4-chloro-2-iodoanilino)butanoate.
What is the SMILES notation for ethyl 2-(4-chloro-2-iodoanilino)butanoate?
The canonical SMILES for ethyl 2-(4-chloro-2-iodoanilino)butanoate is CCOC(=O)C(CC)Nc1ccc(Cl)cc1I.
What is the InChIKey of ethyl 2-(4-chloro-2-iodoanilino)butanoate?
The InChIKey is CWIINZQNGFSKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO2/c1-3-10(12(16)17-4-2)15-11-6-5-8(13)7-9(11)14/h5-7,10,15H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-2-iodoanilino)butanoate?
ethyl 2-(4-chloro-2-iodoanilino)butanoate has a molecular weight of 367.61 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-iodoanilino)butanoate is sourced from PubChem (CID 107634979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).