[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate

C13H12F2N2O4 — CID 2630450

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N2O4/c1-2-5-16-13(20)17-11(18)7-21-12(19)9-4-3-8(14)6-10(9)15/h2-4,6H,1,5,7H2,(H2,16,17,18,20)
InChIKeyZOYMBDSTWWISCD-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.13
Rot. Bonds5

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate (PubChem CID 2630450) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate
PubChem CID2630450
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N2O4/c1-2-5-16-13(20)17-11(18)7-21-12(19)9-4-3-8(14)6-10(9)15/h2-4,6H,1,5,7H2,(H2,16,17,18,20)
InChIKeyZOYMBDSTWWISCD-UHFFFAOYSA-N
XLogP1.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2554887
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2554865
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2079481
2,4-difluoro-N-[2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 51192153
[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2338039
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
CID 2628667
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
CID 2628119
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555034
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] thiophene-3-carboxylate
CID 30402187

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate (CID 2630450) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate is C=CCNC(=O)NC(=O)COC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate?
The InChIKey is ZOYMBDSTWWISCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-2-5-16-13(20)17-11(18)7-21-12(19)9-4-3-8(14)6-10(9)15/h2-4,6H,1,5,7H2,(H2,16,17,18,20).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate has a molecular weight of 298.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2630450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).