ethyl 4-cyano-2-phenylbutanoate

C13H15NO2 — CID 11074826

IUPACethyl 4-cyano-2-phenylbutanoate
SMILESCCOC(=O)C(CCC#N)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)12(9-6-10-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3
InChIKeyIDEPGWOIIRSBKK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.64
Rot. Bonds5

About ethyl 4-cyano-2-phenylbutanoate

ethyl 4-cyano-2-phenylbutanoate (PubChem CID 11074826) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 4-cyano-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-phenylbutanoate
PubChem CID11074826
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 4-cyano-2-phenylbutanoate
SMILESCCOC(=O)C(CCC#N)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)12(9-6-10-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3
InChIKeyIDEPGWOIIRSBKK-UHFFFAOYSA-N
XLogP2.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-phenylbutanoate?
The IUPAC name of ethyl 4-cyano-2-phenylbutanoate (CID 11074826) is ethyl 4-cyano-2-phenylbutanoate.
What is the SMILES notation for ethyl 4-cyano-2-phenylbutanoate?
The canonical SMILES for ethyl 4-cyano-2-phenylbutanoate is CCOC(=O)C(CCC#N)c1ccccc1.
What is the InChIKey of ethyl 4-cyano-2-phenylbutanoate?
The InChIKey is IDEPGWOIIRSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-16-13(15)12(9-6-10-14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3.
What are the key properties of ethyl 4-cyano-2-phenylbutanoate?
ethyl 4-cyano-2-phenylbutanoate has a molecular weight of 217.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-phenylbutanoate is sourced from PubChem (CID 11074826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).