ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate

C17H23NO2 — CID 2803592

IUPACethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
SMILESCCOC(=O)C(C#N)Cc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C17H23NO2/c1-7-20-17(19)15(9-18)8-16-13(5)11(3)10(2)12(4)14(16)6/h15H,7-8H2,1-6H3
InChIKeyXHZUMSSYHRIHJQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate

ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate (PubChem CID 2803592) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
PubChem CID2803592
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
SMILESCCOC(=O)C(C#N)Cc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C17H23NO2/c1-7-20-17(19)15(9-18)8-16-13(5)11(3)10(2)12(4)14(16)6/h15H,7-8H2,1-6H3
InChIKeyXHZUMSSYHRIHJQ-UHFFFAOYSA-N
XLogP3.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
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ethyl 2-cyano-4-methylsulfanylbutanoate
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ethyl 2-cyano-5-oxopentanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate?
The IUPAC name of ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate (CID 2803592) is ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate is CCOC(=O)C(C#N)Cc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate?
The InChIKey is XHZUMSSYHRIHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-7-20-17(19)15(9-18)8-16-13(5)11(3)10(2)12(4)14(16)6/h15H,7-8H2,1-6H3.
What are the key properties of ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate?
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate has a molecular weight of 273.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate is sourced from PubChem (CID 2803592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).