ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate

C15H17NO4 — CID 67323793

IUPACethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(OC)ccc1C(C)=CC#N
InChIInChI=1S/C15H17NO4/c1-4-19-15(17)10-20-14-9-12(18-3)5-6-13(14)11(2)7-8-16/h5-7,9H,4,10H2,1-3H3
InChIKeyJLIASFFGFRGLFR-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate

ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate (PubChem CID 67323793) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate
PubChem CID67323793
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(OC)ccc1C(C)=CC#N
InChIInChI=1S/C15H17NO4/c1-4-19-15(17)10-20-14-9-12(18-3)5-6-13(14)11(2)7-8-16/h5-7,9H,4,10H2,1-3H3
InChIKeyJLIASFFGFRGLFR-UHFFFAOYSA-N
XLogP2.56
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(aminomethyl)-5-methoxyphenoxy]acetate
CID 61267782
methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate
CID 54473512
ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate
CID 86748689
methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate
CID 67324883
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854085
ethyl 3-[(2,4-dimethoxybenzoyl)amino]propanoate
CID 47437682
ethyl 2-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenoxy]acetate
CID 126118135
2-(2-acetyl-5-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 115280511
5-methoxy-2-(2-oxopropoxy)benzonitrile
CID 2917169
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate (CID 67323793) is ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate is CCOC(=O)COc1cc(OC)ccc1C(C)=CC#N.
What is the InChIKey of ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate?
The InChIKey is JLIASFFGFRGLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-19-15(17)10-20-14-9-12(18-3)5-6-13(14)11(2)7-8-16/h5-7,9H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate?
ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate has a molecular weight of 275.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate is sourced from PubChem (CID 67323793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).