[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate

C17H12BrNO4 — CID 3316882

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO4/c18-14-7-5-12(6-8-14)15(20)10-23-17(21)11-22-16-4-2-1-3-13(16)9-19/h1-8H,10-11H2
InChIKeyULLWOXPQNFIRCW-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.13
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate (PubChem CID 3316882) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
PubChem CID3316882
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO4/c18-14-7-5-12(6-8-14)15(20)10-23-17(21)11-22-16-4-2-1-3-13(16)9-19/h1-8H,10-11H2
InChIKeyULLWOXPQNFIRCW-UHFFFAOYSA-N
XLogP3.13
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(2-cyanophenoxy)acetate
CID 9318151
2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate
CID 5157720
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 23826491
[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274874
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274969
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318517
[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
CID 71383015
(4-bromo-2,5-dimethoxyphenyl)methyl 2-(2-cyanophenoxy)acetate
CID 9275038
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616
2-(3-cyano-2-oxopropoxy)benzonitrile
CID 20617575
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
CID 83146350
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9317763

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate (CID 3316882) is [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate is N#Cc1ccccc1OCC(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The InChIKey is ULLWOXPQNFIRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c18-14-7-5-12(6-8-14)15(20)10-23-17(21)11-22-16-4-2-1-3-13(16)9-19/h1-8H,10-11H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate has a molecular weight of 374.19 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 3316882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).