[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate

C14H16ClNO4 — CID 2435762

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESC=CCNC(=O)COC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C14H16ClNO4/c1-3-6-16-13(17)8-20-14(18)9-19-12-5-4-11(15)7-10(12)2/h3-5,7H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyQMASSUWSWGLERV-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.87
Rot. Bonds7

About [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate

[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 2435762) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID2435762
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESC=CCNC(=O)COC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C14H16ClNO4/c1-3-6-16-13(17)8-20-14(18)9-19-12-5-4-11(15)7-10(12)2/h3-5,7H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyQMASSUWSWGLERV-UHFFFAOYSA-N
XLogP1.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 2435762) is [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate is C=CCNC(=O)COC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is QMASSUWSWGLERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-3-6-16-13(17)8-20-14(18)9-19-12-5-4-11(15)7-10(12)2/h3-5,7H,1,6,8-9H2,2H3,(H,16,17).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate?
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 297.74 g/mol, XLogP of 1.87, 7 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-enylamino)ethyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 2435762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).