[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate

C18H17FN2O3 — CID 2611917

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate
SMILESC=CCNC(=O)COC(=O)c1ccccc1Nc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3/c1-2-11-20-17(22)12-24-18(23)15-5-3-4-6-16(15)21-14-9-7-13(19)8-10-14/h2-10,21H,1,11-12H2,(H,20,22)
InChIKeyVDQFQMVPEMLNTN-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.03
Rot. Bonds7

About [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate (PubChem CID 2611917) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate
PubChem CID2611917
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate
SMILESC=CCNC(=O)COC(=O)c1ccccc1Nc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3/c1-2-11-20-17(22)12-24-18(23)15-5-3-4-6-16(15)21-14-9-7-13(19)8-10-14/h2-10,21H,1,11-12H2,(H,20,22)
InChIKeyVDQFQMVPEMLNTN-UHFFFAOYSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-fluoroanilino)benzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate (CID 2611917) is [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate is C=CCNC(=O)COC(=O)c1ccccc1Nc1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate?
The InChIKey is VDQFQMVPEMLNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-2-11-20-17(22)12-24-18(23)15-5-3-4-6-16(15)21-14-9-7-13(19)8-10-14/h2-10,21H,1,11-12H2,(H,20,22).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate has a molecular weight of 328.34 g/mol, XLogP of 3.03, 7 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-enylamino)ethyl] 2-(4-fluoroanilino)benzoate is sourced from PubChem (CID 2611917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).