ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate

C18H16FNO2 — CID 54432269

IUPACethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
SMILESCCOC(=O)C(c1ccccc1)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C18H16FNO2/c1-2-22-18(21)17(14-6-4-3-5-7-14)16(12-20)13-8-10-15(19)11-9-13/h3-11,16-17H,2H2,1H3
InChIKeyWIHIOBOKUAAUCJ-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.78
Rot. Bonds5

About ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate

ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate (PubChem CID 54432269) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
PubChem CID54432269
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Nameethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
SMILESCCOC(=O)C(c1ccccc1)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C18H16FNO2/c1-2-22-18(21)17(14-6-4-3-5-7-14)16(12-20)13-8-10-15(19)11-9-13/h3-11,16-17H,2H2,1H3
InChIKeyWIHIOBOKUAAUCJ-UHFFFAOYSA-N
XLogP3.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenethyl phenylacetate
CID 7601
Flurbiprofen Axetil
CID 3395
4-Biphenylylacetic acid ethyl ester
CID 26436
Nitroflurbiprofen
CID 119387
Rhodinyl phenylacetate
CID 23623724
Ethyl 3-cyano-3-phenylpyruvate
CID 22845
Flurbiprofen Methyl Ester
CID 4127
Fluenetil
CID 20288
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Ethyl phenylcyanoacetate
CID 95298
Ethyl diphenylacetate
CID 226748
Ethyl 2-cyano-3-phenylpropanoate
CID 228103

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate?
The IUPAC name of ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate (CID 54432269) is ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate?
The canonical SMILES for ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate is CCOC(=O)C(c1ccccc1)C(C#N)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate?
The InChIKey is WIHIOBOKUAAUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-2-22-18(21)17(14-6-4-3-5-7-14)16(12-20)13-8-10-15(19)11-9-13/h3-11,16-17H,2H2,1H3.
What are the key properties of ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate?
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate has a molecular weight of 297.33 g/mol, XLogP of 3.78, 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-(4-fluorophenyl)-2-phenylpropanoate is sourced from PubChem (CID 54432269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).