benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate

C18H17NO4 — CID 27725620

IUPACbenzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
SMILESCCOc1cc(C#N)ccc1OCC(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-2-21-17-10-15(11-19)8-9-16(17)22-13-18(20)23-12-14-6-4-3-5-7-14/h3-10H,2,12-13H2,1H3
InChIKeySPHJJMSSNMZNGY-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.08
Rot. Bonds7

About benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate

benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate (PubChem CID 27725620) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate.

Molecular Properties

Compound Namebenzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
PubChem CID27725620
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namebenzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
SMILESCCOc1cc(C#N)ccc1OCC(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-2-21-17-10-15(11-19)8-9-16(17)22-13-18(20)23-12-14-6-4-3-5-7-14/h3-10H,2,12-13H2,1H3
InChIKeySPHJJMSSNMZNGY-UHFFFAOYSA-N
XLogP3.08
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
CID 8800134
N,N-dibenzyl-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993362
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]benzohydrazide
CID 27006212
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]-2-hydroxybenzohydrazide
CID 27698502
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate
CID 134127156
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate?
The IUPAC name of benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate (CID 27725620) is benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate.
What is the SMILES notation for benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate?
The canonical SMILES for benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate is CCOc1cc(C#N)ccc1OCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate?
The InChIKey is SPHJJMSSNMZNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-21-17-10-15(11-19)8-9-16(17)22-13-18(20)23-12-14-6-4-3-5-7-14/h3-10H,2,12-13H2,1H3.
What are the key properties of benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate?
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate has a molecular weight of 311.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate is sourced from PubChem (CID 27725620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).