ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate

C14H17NO4 — CID 82350256

IUPACethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(C#N)Cc1cccc(OCC)c1O
InChIInChI=1S/C14H17NO4/c1-3-18-12-7-5-6-10(13(12)16)8-11(9-15)14(17)19-4-2/h5-7,11,16H,3-4,8H2,1-2H3
InChIKeyXHNZJVXQQVDFMX-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.04
Rot. Bonds6

About ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate

ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate (PubChem CID 82350256) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate
PubChem CID82350256
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(C#N)Cc1cccc(OCC)c1O
InChIInChI=1S/C14H17NO4/c1-3-18-12-7-5-6-10(13(12)16)8-11(9-15)14(17)19-4-2/h5-7,11,16H,3-4,8H2,1-2H3
InChIKeyXHNZJVXQQVDFMX-UHFFFAOYSA-N
XLogP2.04
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(3-ethoxy-2-hydroxyphenyl)propanoic acid
CID 62963313
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
CID 82350243
2-(4-amino-2-methylbutyl)-6-ethoxyphenol
CID 83930768
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
CID 106865462
2-[(3-ethoxy-2-hydroxyphenyl)methyl-propan-2-ylamino]acetamide
CID 82978366
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 54950309
N-[2-[(3-ethoxy-2-hydroxyphenyl)methyl]-3-hydroxypropyl]acetamide
CID 82350259
ethyl 3-(2-chloro-6-fluorophenyl)-2-cyanopropanoate
CID 80502520
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592
2-ethoxy-6-heptadecylphenol
CID 10499794

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate (CID 82350256) is ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate is CCOC(=O)C(C#N)Cc1cccc(OCC)c1O.
What is the InChIKey of ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate?
The InChIKey is XHNZJVXQQVDFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-18-12-7-5-6-10(13(12)16)8-11(9-15)14(17)19-4-2/h5-7,11,16H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate?
ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate has a molecular weight of 263.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 82350256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).