ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate

C13H13Cl2NO3 — CID 2931083

IUPACethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
SMILESCCOC(=O)CNC(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-2-19-13(18)8-16-12(17)7-6-9-10(14)4-3-5-11(9)15/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyRVSYOJYKJWGMCJ-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate

ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate (PubChem CID 2931083) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
PubChem CID2931083
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Nameethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
SMILESCCOC(=O)CNC(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-2-19-13(18)8-16-12(17)7-6-9-10(14)4-3-5-11(9)15/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyRVSYOJYKJWGMCJ-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,6-dichlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480917
3-(2,6-dichlorophenyl)-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 77056235
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106252387
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
(E)-3-(2,6-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103772867
3-[3-(2,6-dichlorophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113957
ethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
CID 60817403
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388952
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate?
The IUPAC name of ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate (CID 2931083) is ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate?
The canonical SMILES for ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate is CCOC(=O)CNC(=O)C=Cc1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate?
The InChIKey is RVSYOJYKJWGMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-2-19-13(18)8-16-12(17)7-6-9-10(14)4-3-5-11(9)15/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate?
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate has a molecular weight of 302.16 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate is sourced from PubChem (CID 2931083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).