2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate

C17H14BrNO4 — CID 5157720

IUPAC2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO4/c18-14-5-7-15(8-6-14)21-9-10-22-17(20)12-23-16-4-2-1-3-13(16)11-19/h1-8H,9-10,12H2
InChIKeyYQEQNVPNWTVJAK-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.32
Rot. Bonds7

About 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate

2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate (PubChem CID 5157720) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate
PubChem CID5157720
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO4/c18-14-5-7-15(8-6-14)21-9-10-22-17(20)12-23-16-4-2-1-3-13(16)11-19/h1-8H,9-10,12H2
InChIKeyYQEQNVPNWTVJAK-UHFFFAOYSA-N
XLogP3.32
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 3316882
(4-cyanophenyl) 2-(2-cyanophenoxy)acetate
CID 4810644
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616
[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274874
2-(4-bromophenoxy)ethyl 2-(4-chlorophenoxy)acetate
CID 2363711
2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
CID 9140855
2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 30062305
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318132
2-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685251
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(2-cyanophenoxy)acetate
CID 9318151
methyl 4-[2-(2-cyanophenoxy)acetyl]oxybenzoate
CID 8961330
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318517

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate (CID 5157720) is 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate is N#Cc1ccccc1OCC(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate?
The InChIKey is YQEQNVPNWTVJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c18-14-5-7-15(8-6-14)21-9-10-22-17(20)12-23-16-4-2-1-3-13(16)11-19/h1-8H,9-10,12H2.
What are the key properties of 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate?
2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate has a molecular weight of 376.21 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 5157720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).