tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate

C16H21NO4 — CID 116659181

IUPACtert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
SMILESCCOc1cc(C#N)ccc1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-5-19-14-10-12(11-17)6-7-13(14)20-9-8-15(18)21-16(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyFXIYJFZGIBBYJJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.07
Rot. Bonds6

About tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate

tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate (PubChem CID 116659181) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
PubChem CID116659181
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
SMILESCCOc1cc(C#N)ccc1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-5-19-14-10-12(11-17)6-7-13(14)20-9-8-15(18)21-16(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyFXIYJFZGIBBYJJ-UHFFFAOYSA-N
XLogP3.07
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 65093173
3-ethoxy-4-hexoxybenzonitrile
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4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
CID 58521856
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
tert-butyl 3-(4-bromo-2-propan-2-ylphenoxy)propanoate
CID 116659255
N-(4-tert-butylphenyl)-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993191
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
5-cyano-2-ethoxybenzoic acid
CID 51712745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate?
The IUPAC name of tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate (CID 116659181) is tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate?
The canonical SMILES for tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate is CCOc1cc(C#N)ccc1OCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate?
The InChIKey is FXIYJFZGIBBYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-19-14-10-12(11-17)6-7-13(14)20-9-8-15(18)21-16(2,3)4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate?
tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate has a molecular weight of 291.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate is sourced from PubChem (CID 116659181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).