ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate

C14H16ClNO3 — CID 83037721

IUPACethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
SMILESCCCC(Oc1cc(Cl)ccc1C#N)C(=O)OCC
InChIInChI=1S/C14H16ClNO3/c1-3-5-12(14(17)18-4-2)19-13-8-11(15)7-6-10(13)9-16/h6-8,12H,3-5H2,1-2H3
InChIKeyCPSZZOIYKVVETM-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate

ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate (PubChem CID 83037721) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
PubChem CID83037721
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nameethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
SMILESCCCC(Oc1cc(Cl)ccc1C#N)C(=O)OCC
InChIInChI=1S/C14H16ClNO3/c1-3-5-12(14(17)18-4-2)19-13-8-11(15)7-6-10(13)9-16/h6-8,12H,3-5H2,1-2H3
InChIKeyCPSZZOIYKVVETM-UHFFFAOYSA-N
XLogP3.32
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate 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-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
ethyl 2-[4-chloro-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83041897
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
4-chloro-2-ethoxybenzonitrile
CID 22721189
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
2-(5-chloro-2-cyanophenoxy)-N-methylpropanamide
CID 114322693
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate
CID 91527951
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
ethyl 2-(4-amino-2-chlorophenoxy)pentanoate
CID 83034701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate?
The IUPAC name of ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate (CID 83037721) is ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate.
What is the SMILES notation for ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate?
The canonical SMILES for ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate is CCCC(Oc1cc(Cl)ccc1C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate?
The InChIKey is CPSZZOIYKVVETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-3-5-12(14(17)18-4-2)19-13-8-11(15)7-6-10(13)9-16/h6-8,12H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate?
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate has a molecular weight of 281.74 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate is sourced from PubChem (CID 83037721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).