[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate

C13H11BrClNO4 — CID 8846348

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESC#CCNC(=O)COC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H11BrClNO4/c1-2-5-16-12(17)7-20-13(18)8-19-11-4-3-9(15)6-10(11)14/h1,3-4,6H,5,7-8H2,(H,16,17)
InChIKeyAJIYVVAORIIOPF-UHFFFAOYSA-N
MW360.59 g/mol
LogP1.77
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 8846348) has the molecular formula C13H11BrClNO4 and a molecular weight of 360.59 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID8846348
Molecular FormulaC13H11BrClNO4
Molecular Weight360.59 g/mol
Exact Mass358.96
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESC#CCNC(=O)COC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H11BrClNO4/c1-2-5-16-12(17)7-20-13(18)8-19-11-4-3-9(15)6-10(11)14/h1,3-4,6H,5,7-8H2,(H,16,17)
InChIKeyAJIYVVAORIIOPF-UHFFFAOYSA-N
XLogP1.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate with MolForge

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Related Compounds

2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
CID 60879263
2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3970402
[2-(cyclohexylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 4516239
2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
CID 106544762
methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate
CID 17401669
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]acetic acid
CID 43091937
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 8807752
2-(2-bromo-4-chlorophenoxy)-N-pentylacetamide
CID 19201316
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
2-(2-bromo-4-chlorophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 1289065
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 8806393

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 8846348) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate is C#CCNC(=O)COC(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is AJIYVVAORIIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO4/c1-2-5-16-12(17)7-20-13(18)8-19-11-4-3-9(15)6-10(11)14/h1,3-4,6H,5,7-8H2,(H,16,17).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 360.59 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 8846348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).