[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate

C17H13FN2O4 — CID 8915640

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)COc2cccc(F)c2)cc1
InChIInChI=1S/C17H13FN2O4/c18-13-2-1-3-15(8-13)23-11-17(22)24-10-16(21)20-14-6-4-12(9-19)5-7-14/h1-8H,10-11H2,(H,20,21)
InChIKeyJUGHHDJDFAOKFY-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.26
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate

[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate (PubChem CID 8915640) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
PubChem CID8915640
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)COc2cccc(F)c2)cc1
InChIInChI=1S/C17H13FN2O4/c18-13-2-1-3-15(8-13)23-11-17(22)24-10-16(21)20-14-6-4-12(9-19)5-7-14/h1-8H,10-11H2,(H,20,21)
InChIKeyJUGHHDJDFAOKFY-UHFFFAOYSA-N
XLogP2.26
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 2-(3-fluorophenoxy)acetate
CID 8915415
[2-(4-iodoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 23855950
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(3-fluorophenoxy)acetate
CID 8915553
N-(3-cyanophenyl)-2-(3-fluorophenoxy)acetamide
CID 2709220
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525802
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-cyanophenoxy)acetate
CID 7843207
[2-(4-fluoroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2485751
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842786
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915777

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate (CID 8915640) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate is N#Cc1ccc(NC(=O)COC(=O)COc2cccc(F)c2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The InChIKey is JUGHHDJDFAOKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4/c18-13-2-1-3-15(8-13)23-11-17(22)24-10-16(21)20-14-6-4-12(9-19)5-7-14/h1-8H,10-11H2,(H,20,21).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate has a molecular weight of 328.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate is sourced from PubChem (CID 8915640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).