2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate

C18H16BrNO5 — CID 27988560

IUPAC2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCCOc2ccc(C#N)cc2)cc(OC)c1Br
InChIInChI=1S/C18H16BrNO5/c1-22-15-9-13(10-16(23-2)17(15)19)18(21)25-8-7-24-14-5-3-12(11-20)4-6-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyUDGHFXFHQQCWLM-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.57
Rot. Bonds7

About 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate

2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate (PubChem CID 27988560) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate
PubChem CID27988560
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCCOc2ccc(C#N)cc2)cc(OC)c1Br
InChIInChI=1S/C18H16BrNO5/c1-22-15-9-13(10-16(23-2)17(15)19)18(21)25-8-7-24-14-5-3-12(11-20)4-6-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyUDGHFXFHQQCWLM-UHFFFAOYSA-N
XLogP3.57
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate 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-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702853
2-(4-cyanophenoxy)ethyl 4-methyl-3-sulfamoylbenzoate
CID 25434917
2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445805
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
2-(4-cyanophenoxy)ethyl 2-(4-ethylphenoxy)acetate
CID 30046988
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
3-[2-(4-cyanophenoxy)ethylamino]-4-methoxybenzamide
CID 56789679
4-[2-(2,6-dimethoxyphenoxy)ethoxy]benzonitrile
CID 51142108

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate (CID 27988560) is 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)OCCOc2ccc(C#N)cc2)cc(OC)c1Br.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is UDGHFXFHQQCWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-22-15-9-13(10-16(23-2)17(15)19)18(21)25-8-7-24-14-5-3-12(11-20)4-6-14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate?
2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 406.23 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 27988560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).