tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate

C14H16ClNO3 — CID 102723925

IUPACtert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H16ClNO3/c1-9(13(17)19-14(2,3)4)18-11-6-5-10(8-16)12(15)7-11/h5-7,9H,1-4H3
InChIKeyCLYKQTTYPMGNFD-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate

tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate (PubChem CID 102723925) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate
PubChem CID102723925
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nametert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate
SMILESCC(Oc1ccc(C#N)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H16ClNO3/c1-9(13(17)19-14(2,3)4)18-11-6-5-10(8-16)12(15)7-11/h5-7,9H,1-4H3
InChIKeyCLYKQTTYPMGNFD-UHFFFAOYSA-N
XLogP3.32
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate?
The IUPAC name of tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate (CID 102723925) is tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate.
What is the SMILES notation for tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate?
The canonical SMILES for tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate is CC(Oc1ccc(C#N)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate?
The InChIKey is CLYKQTTYPMGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9(13(17)19-14(2,3)4)18-11-6-5-10(8-16)12(15)7-11/h5-7,9H,1-4H3.
What are the key properties of tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate?
tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate has a molecular weight of 281.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate is sourced from PubChem (CID 102723925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).