2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate

C17H14BrNO4 — CID 9140855

IUPAC2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C17H14BrNO4/c18-14-2-1-3-16(10-14)21-8-9-22-17(20)12-23-15-6-4-13(11-19)5-7-15/h1-7,10H,8-9,12H2
InChIKeyJXVQXBHFFOXUMK-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.32
Rot. Bonds7

About 2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate

2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate (PubChem CID 9140855) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
PubChem CID9140855
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C17H14BrNO4/c18-14-2-1-3-16(10-14)21-8-9-22-17(20)12-23-15-6-4-13(11-19)5-7-15/h1-7,10H,8-9,12H2
InChIKeyJXVQXBHFFOXUMK-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-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
2-(4-cyanophenoxy)ethyl 2-(4-ethylphenoxy)acetate
CID 30046988
3-(3-bromophenoxy)-N-(4-cyanophenyl)propanamide
CID 26687164
2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 30062305
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
N-[(3-bromophenyl)methyl]-2-(4-cyanophenoxy)acetamide
CID 60739831
2-(4-bromophenoxy)ethyl 2-(2-cyanophenoxy)acetate
CID 5157720
(4-cyanophenyl) 2-(3-heptoxyphenoxy)acetate
CID 4733426
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
CID 107667700
3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
CID 60624033

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate (CID 9140855) is 2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate is N#Cc1ccc(OCC(=O)OCCOc2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate?
The InChIKey is JXVQXBHFFOXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c18-14-2-1-3-16(10-14)21-8-9-22-17(20)12-23-15-6-4-13(11-19)5-7-15/h1-7,10H,8-9,12H2.
What are the key properties of 2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate?
2-(3-bromophenoxy)ethyl 2-(4-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-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9140855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).