[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate

C14H14BrFN2O5 — CID 2998622

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate
SMILESC=CCNC(=O)NC(=O)COC(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C14H14BrFN2O5/c1-2-5-17-14(21)18-12(19)7-23-13(20)8-22-11-4-3-9(15)6-10(11)16/h2-4,6H,1,5,7-8H2,(H2,17,18,19,21)
InChIKeyKBIBRCYQXCDEIX-UHFFFAOYSA-N
MW389.18 g/mol
LogP1.52
Rot. Bonds7

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate (PubChem CID 2998622) has the molecular formula C14H14BrFN2O5 and a molecular weight of 389.18 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate
PubChem CID2998622
Molecular FormulaC14H14BrFN2O5
Molecular Weight389.18 g/mol
Exact Mass388.01
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate
SMILESC=CCNC(=O)NC(=O)COC(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C14H14BrFN2O5/c1-2-5-17-14(21)18-12(19)7-23-13(20)8-22-11-4-3-9(15)6-10(11)16/h2-4,6H,1,5,7-8H2,(H2,17,18,19,21)
InChIKeyKBIBRCYQXCDEIX-UHFFFAOYSA-N
XLogP1.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate (CID 2998622) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate is C=CCNC(=O)NC(=O)COC(=O)COc1ccc(Br)cc1F.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate?
The InChIKey is KBIBRCYQXCDEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O5/c1-2-5-17-14(21)18-12(19)7-23-13(20)8-22-11-4-3-9(15)6-10(11)16/h2-4,6H,1,5,7-8H2,(H2,17,18,19,21).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate has a molecular weight of 389.18 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(4-bromo-2-fluorophenoxy)acetate is sourced from PubChem (CID 2998622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).