3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid

C14H15NO4 — CID 134653422

IUPAC3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid
SMILESCCOC(=O)Cc1cc(C#N)cc(CCC(=O)O)c1
InChIInChI=1S/C14H15NO4/c1-2-19-14(18)8-11-5-10(3-4-13(16)17)6-12(7-11)9-15/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyIOGVXDXLPLBPPX-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.68
Rot. Bonds6

About 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid

3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid (PubChem CID 134653422) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid
PubChem CID134653422
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid
SMILESCCOC(=O)Cc1cc(C#N)cc(CCC(=O)O)c1
InChIInChI=1S/C14H15NO4/c1-2-19-14(18)8-11-5-10(3-4-13(16)17)6-12(7-11)9-15/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyIOGVXDXLPLBPPX-UHFFFAOYSA-N
XLogP1.68
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(2-bromopropanoyl)-5-cyanophenyl]acetate
CID 134654597
ethyl 2-[3-bromo-5-(2-cyanoethyl)phenyl]acetate
CID 134632882
3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid
CID 134633152
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate
CID 134652257
ethyl 2-[3-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134654914
ethyl 2-[3-(chloromethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 165345328

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid (CID 134653422) is 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid is CCOC(=O)Cc1cc(C#N)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid?
The InChIKey is IOGVXDXLPLBPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-19-14(18)8-11-5-10(3-4-13(16)17)6-12(7-11)9-15/h5-7H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid?
3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid is sourced from PubChem (CID 134653422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).