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

C17H12BrFN2O4 — CID 8525802

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)COc2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H12BrFN2O4/c18-14-7-12(19)3-6-15(14)24-10-17(23)25-9-16(22)21-13-4-1-11(8-20)2-5-13/h1-7H,9-10H2,(H,21,22)
InChIKeyATXVOFAOZVCYAH-UHFFFAOYSA-N
MW407.20 g/mol
LogP3.02
Rot. Bonds6

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

[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 8525802) has the molecular formula C17H12BrFN2O4 and a molecular weight of 407.20 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID8525802
Molecular FormulaC17H12BrFN2O4
Molecular Weight407.20 g/mol
Exact Mass406.00
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)COc2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H12BrFN2O4/c18-14-7-12(19)3-6-15(14)24-10-17(23)25-9-16(22)21-13-4-1-11(8-20)2-5-13/h1-7H,9-10H2,(H,21,22)
InChIKeyATXVOFAOZVCYAH-UHFFFAOYSA-N
XLogP3.02
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 30062305
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915640
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982132
2-(2-bromo-4-fluorophenoxy)-N-(4-methylsulfonylphenyl)acetamide
CID 18077210
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-cyanophenoxy)acetate
CID 7843207
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842786
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
2-(2-bromo-4-fluorophenoxy)-N-cyanoacetamide
CID 79194674
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878238

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (CID 8525802) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is N#Cc1ccc(NC(=O)COC(=O)COc2ccc(F)cc2Br)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is ATXVOFAOZVCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O4/c18-14-7-12(19)3-6-15(14)24-10-17(23)25-9-16(22)21-13-4-1-11(8-20)2-5-13/h1-7H,9-10H2,(H,21,22).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 407.20 g/mol, XLogP of 3.02, 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-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 8525802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).