ethyl 3-cyano-3,3-diphenylpropanoate

C18H17NO2 — CID 19028748

IUPACethyl 3-cyano-3,3-diphenylpropanoate
SMILESCCOC(=O)CC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-17(20)13-18(14-19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13H2,1H3
InChIKeyPYIJFNSWUPIVOA-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.45
Rot. Bonds5

About ethyl 3-cyano-3,3-diphenylpropanoate

ethyl 3-cyano-3,3-diphenylpropanoate (PubChem CID 19028748) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 3-cyano-3,3-diphenylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3,3-diphenylpropanoate
PubChem CID19028748
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameethyl 3-cyano-3,3-diphenylpropanoate
SMILESCCOC(=O)CC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-17(20)13-18(14-19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13H2,1H3
InChIKeyPYIJFNSWUPIVOA-UHFFFAOYSA-N
XLogP3.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3,3-diphenylpropanoate?
The IUPAC name of ethyl 3-cyano-3,3-diphenylpropanoate (CID 19028748) is ethyl 3-cyano-3,3-diphenylpropanoate.
What is the SMILES notation for ethyl 3-cyano-3,3-diphenylpropanoate?
The canonical SMILES for ethyl 3-cyano-3,3-diphenylpropanoate is CCOC(=O)CC(C#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-cyano-3,3-diphenylpropanoate?
The InChIKey is PYIJFNSWUPIVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-21-17(20)13-18(14-19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 3-cyano-3,3-diphenylpropanoate?
ethyl 3-cyano-3,3-diphenylpropanoate has a molecular weight of 279.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3,3-diphenylpropanoate is sourced from PubChem (CID 19028748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).