ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate

C16H15NO3 — CID 170886250

IUPACethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2cc(CC#N)ccc2c1
InChIInChI=1S/C16H15NO3/c1-2-19-16(18)11-20-15-6-5-13-9-12(7-8-17)3-4-14(13)10-15/h3-6,9-10H,2,7,11H2,1H3
InChIKeyASFJXUGWMRLCCK-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.85
Rot. Bonds5

About ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate

ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate (PubChem CID 170886250) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate
PubChem CID170886250
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Nameethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2cc(CC#N)ccc2c1
InChIInChI=1S/C16H15NO3/c1-2-19-16(18)11-20-15-6-5-13-9-12(7-8-17)3-4-14(13)10-15/h3-6,9-10H,2,7,11H2,1H3
InChIKeyASFJXUGWMRLCCK-UHFFFAOYSA-N
XLogP2.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-isoquinolin-6-yloxyacetate
CID 138975938
ethyl 2-(6-chlorosulfonylnaphthalen-2-yl)oxyacetate
CID 25158140
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-(3-bromo-4-hydroxyphenoxy)acetate
CID 57431966
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
2-(6-acetylnaphthalen-2-yl)acetonitrile
CID 13404143
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate (CID 170886250) is ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate is CCOC(=O)COc1ccc2cc(CC#N)ccc2c1.
What is the InChIKey of ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate?
The InChIKey is ASFJXUGWMRLCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-19-16(18)11-20-15-6-5-13-9-12(7-8-17)3-4-14(13)10-15/h3-6,9-10H,2,7,11H2,1H3.
What are the key properties of ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate?
ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate has a molecular weight of 269.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 170886250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).