ethyl 2-(2-chloro-4-cyanophenoxy)butanoate

C13H14ClNO3 — CID 60667384

IUPACethyl 2-(2-chloro-4-cyanophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-3-11(13(16)17-4-2)18-12-6-5-9(8-15)7-10(12)14/h5-7,11H,3-4H2,1-2H3
InChIKeyLLKBKWHUXRUWOK-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.93
Rot. Bonds5

About ethyl 2-(2-chloro-4-cyanophenoxy)butanoate

ethyl 2-(2-chloro-4-cyanophenoxy)butanoate (PubChem CID 60667384) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-cyanophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-cyanophenoxy)butanoate
PubChem CID60667384
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Nameethyl 2-(2-chloro-4-cyanophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-3-11(13(16)17-4-2)18-12-6-5-9(8-15)7-10(12)14/h5-7,11H,3-4H2,1-2H3
InChIKeyLLKBKWHUXRUWOK-UHFFFAOYSA-N
XLogP2.93
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(2-chloro-4-cyanophenoxy)butanoate 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

ethyl 2-(2-chloro-4-cyanophenoxy)-2-fluoroacetate
CID 79356473
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate
CID 64662197
3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
CID 77055262
3-(2-chloro-4-cyanophenoxy)butanoic acid
CID 43536234
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
ethyl 2-(4-amino-2-chlorophenoxy)pentanoate
CID 83034701
2-(2-chloro-4-cyanophenoxy)-N-methylpropanamide
CID 60667353
N-carbamoyl-2-(2-chloro-4-cyanophenoxy)propanamide
CID 60667398
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
CID 63088722
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-cyanophenoxy)butanoate?
The IUPAC name of ethyl 2-(2-chloro-4-cyanophenoxy)butanoate (CID 60667384) is ethyl 2-(2-chloro-4-cyanophenoxy)butanoate.
What is the SMILES notation for ethyl 2-(2-chloro-4-cyanophenoxy)butanoate?
The canonical SMILES for ethyl 2-(2-chloro-4-cyanophenoxy)butanoate is CCOC(=O)C(CC)Oc1ccc(C#N)cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-4-cyanophenoxy)butanoate?
The InChIKey is LLKBKWHUXRUWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-3-11(13(16)17-4-2)18-12-6-5-9(8-15)7-10(12)14/h5-7,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-chloro-4-cyanophenoxy)butanoate?
ethyl 2-(2-chloro-4-cyanophenoxy)butanoate has a molecular weight of 267.71 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-cyanophenoxy)butanoate is sourced from PubChem (CID 60667384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).