2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate

C17H13BrFNO4 — CID 30062305

IUPAC2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
SMILESN#Cc1ccc(OCCOC(=O)COc2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H13BrFNO4/c18-15-9-13(19)3-6-16(15)24-11-17(21)23-8-7-22-14-4-1-12(10-20)2-5-14/h1-6,9H,7-8,11H2
InChIKeyFOZOAHPHQUZVMA-UHFFFAOYSA-N
MW394.20 g/mol
LogP3.46
Rot. Bonds7

About 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate

2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 30062305) has the molecular formula C17H13BrFNO4 and a molecular weight of 394.20 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID30062305
Molecular FormulaC17H13BrFNO4
Molecular Weight394.20 g/mol
Exact Mass393.00
IUPAC Name2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
SMILESN#Cc1ccc(OCCOC(=O)COc2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H13BrFNO4/c18-15-9-13(19)3-6-16(15)24-11-17(21)23-8-7-22-14-4-1-12(10-20)2-5-14/h1-6,9H,7-8,11H2
InChIKeyFOZOAHPHQUZVMA-UHFFFAOYSA-N
XLogP3.46
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate 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-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525802
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
CID 9140855
(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate
CID 29296923
2-(4-cyanophenoxy)ethyl 2-(4-ethylphenoxy)acetate
CID 30046988
2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate
CID 5157720
4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 18111009
2-(2-bromo-4-fluorophenoxy)-N-cyanoacetamide
CID 79194674
tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
CID 58521856
(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9140937
(4-nitrophenyl)methyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525774
(4-cyanophenyl) 2-bromo-4-fluorobenzoate
CID 27666872

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate (CID 30062305) is 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate is N#Cc1ccc(OCCOC(=O)COc2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is FOZOAHPHQUZVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO4/c18-15-9-13(19)3-6-16(15)24-11-17(21)23-8-7-22-14-4-1-12(10-20)2-5-14/h1-6,9H,7-8,11H2.
What are the key properties of 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate?
2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 394.20 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 30062305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).