ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate

C14H16ClNO3 — CID 83037631

IUPACethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
SMILESCCCC(Oc1cccc(Cl)c1C#N)C(=O)OCC
InChIInChI=1S/C14H16ClNO3/c1-3-6-13(14(17)18-4-2)19-12-8-5-7-11(15)10(12)9-16/h5,7-8,13H,3-4,6H2,1-2H3
InChIKeyMFHKEQZHJQSUEB-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate

ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate (PubChem CID 83037631) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
PubChem CID83037631
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nameethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
SMILESCCCC(Oc1cccc(Cl)c1C#N)C(=O)OCC
InChIInChI=1S/C14H16ClNO3/c1-3-6-13(14(17)18-4-2)19-12-8-5-7-11(15)10(12)9-16/h5,7-8,13H,3-4,6H2,1-2H3
InChIKeyMFHKEQZHJQSUEB-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

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Related Compounds

2-chloro-6-pentan-3-yloxybenzonitrile
CID 114322513
ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
CID 83037956
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
methyl 2-(3-chloro-2-cyanophenoxy)propanoate
CID 114322384
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
2-(3-chloro-2-cyanophenoxy)-2-fluoroacetic acid
CID 114322405
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
CID 83036006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate?
The IUPAC name of ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate (CID 83037631) is ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate.
What is the SMILES notation for ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate?
The canonical SMILES for ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate is CCCC(Oc1cccc(Cl)c1C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate?
The InChIKey is MFHKEQZHJQSUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-3-6-13(14(17)18-4-2)19-12-8-5-7-11(15)10(12)9-16/h5,7-8,13H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate?
ethyl 2-(3-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-(3-chloro-2-cyanophenoxy)pentanoate is sourced from PubChem (CID 83037631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).