ethyl 3-(4-chloro-2-iodoanilino)propanoate

C11H13ClINO2 — CID 107634917

IUPACethyl 3-(4-chloro-2-iodoanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(Cl)cc1I
InChIInChI=1S/C11H13ClINO2/c1-2-16-11(15)5-6-14-10-4-3-8(12)7-9(10)13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyTXISJKRKQKTPQD-UHFFFAOYSA-N
MW353.59 g/mol
LogP3.31
Rot. Bonds5

About ethyl 3-(4-chloro-2-iodoanilino)propanoate

ethyl 3-(4-chloro-2-iodoanilino)propanoate (PubChem CID 107634917) has the molecular formula C11H13ClINO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-iodoanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-iodoanilino)propanoate
PubChem CID107634917
Molecular FormulaC11H13ClINO2
Molecular Weight353.59 g/mol
Exact Mass352.97
IUPAC Nameethyl 3-(4-chloro-2-iodoanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(Cl)cc1I
InChIInChI=1S/C11H13ClINO2/c1-2-16-11(15)5-6-14-10-4-3-8(12)7-9(10)13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyTXISJKRKQKTPQD-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 53.31
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 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827
ethyl 3-(2-iodoanilino)propanoate
CID 43174220
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
CID 103764005
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
N-butyl-4-chloro-2-iodoaniline
CID 107632190
ethyl 2-(4-chloro-2-iodoanilino)butanoate
CID 107634979
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
CID 107632277
4-chloro-N-decyl-2-iodoaniline
CID 107635321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-iodoanilino)propanoate?
The IUPAC name of ethyl 3-(4-chloro-2-iodoanilino)propanoate (CID 107634917) is ethyl 3-(4-chloro-2-iodoanilino)propanoate.
What is the SMILES notation for ethyl 3-(4-chloro-2-iodoanilino)propanoate?
The canonical SMILES for ethyl 3-(4-chloro-2-iodoanilino)propanoate is CCOC(=O)CCNc1ccc(Cl)cc1I.
What is the InChIKey of ethyl 3-(4-chloro-2-iodoanilino)propanoate?
The InChIKey is TXISJKRKQKTPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClINO2/c1-2-16-11(15)5-6-14-10-4-3-8(12)7-9(10)13/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(4-chloro-2-iodoanilino)propanoate?
ethyl 3-(4-chloro-2-iodoanilino)propanoate has a molecular weight of 353.59 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-iodoanilino)propanoate is sourced from PubChem (CID 107634917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).