ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate

C13H17NO3 — CID 156725106

IUPACethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
SMILESCC.CCOC(=O)Cc1ccc(C#N)cc1O
InChIInChI=1S/C11H11NO3.C2H6/c1-2-15-11(14)6-9-4-3-8(7-12)5-10(9)13;1-2/h3-5,13H,2,6H2,1H3;1-2H3
InChIKeyBDWXXGURIPWRRK-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.40
Rot. Bonds3

About ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate

ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate (PubChem CID 156725106) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Nameethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
PubChem CID156725106
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
SMILESCC.CCOC(=O)Cc1ccc(C#N)cc1O
InChIInChI=1S/C11H11NO3.C2H6/c1-2-15-11(14)6-9-4-3-8(7-12)5-10(9)13;1-2/h3-5,13H,2,6H2,1H3;1-2H3
InChIKeyBDWXXGURIPWRRK-UHFFFAOYSA-N
XLogP2.40
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate
CID 134653415
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate?
The IUPAC name of ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate (CID 156725106) is ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate.
What is the SMILES notation for ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate?
The canonical SMILES for ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate is CC.CCOC(=O)Cc1ccc(C#N)cc1O.
What is the InChIKey of ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate?
The InChIKey is BDWXXGURIPWRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.C2H6/c1-2-15-11(14)6-9-4-3-8(7-12)5-10(9)13;1-2/h3-5,13H,2,6H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate?
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate has a molecular weight of 235.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate is sourced from PubChem (CID 156725106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).