ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate

C17H15N3O3 — CID 18728981

IUPACethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate
SMILES[2H]c1c([2H])c(OCC(=O)OCC)c([2H])c([2H])c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C17H15N3O3/c1-2-22-17(21)12-23-16-9-7-15(8-10-16)20-19-14-5-3-13(11-18)4-6-14/h3-10H,2,12H2,1H3/b20-19+/i7D,8D,9D,10D
InChIKeyZMJUZQJGKJXHOO-RBAQGSBPSA-N
MW313.35 g/mol
LogP3.92
Rot. Bonds6

About ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate

ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate (PubChem CID 18728981) has the molecular formula C17H15N3O3 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate
PubChem CID18728981
Molecular FormulaC17H15N3O3
Molecular Weight313.35 g/mol
Exact Mass313.14
IUPAC Nameethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate
SMILES[2H]c1c([2H])c(OCC(=O)OCC)c([2H])c([2H])c1/N=N/c1ccc(C#N)cc1
InChIInChI=1S/C17H15N3O3/c1-2-22-17(21)12-23-16-9-7-15(8-10-16)20-19-14-5-3-13(11-18)4-6-14/h3-10H,2,12H2,1H3/b20-19+/i7D,8D,9D,10D
InChIKeyZMJUZQJGKJXHOO-RBAQGSBPSA-N
XLogP3.92
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate
CID 15885003
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
2-(4-cyanophenoxy)ethyl 2-(4-ethylphenoxy)acetate
CID 30046988
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
ethyl N-[[2-(4-cyanophenoxy)acetyl]amino]carbamate
CID 7978445
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-(4-cyanophenoxy)acetate
CID 9140926
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2442737
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
[2-(butylamino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate (CID 18728981) is ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate is [2H]c1c([2H])c(OCC(=O)OCC)c([2H])c([2H])c1/N=N/c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate?
The InChIKey is ZMJUZQJGKJXHOO-RBAQGSBPSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-22-17(21)12-23-16-9-7-15(8-10-16)20-19-14-5-3-13(11-18)4-6-14/h3-10H,2,12H2,1H3/b20-19+/i7D,8D,9D,10D.
What are the key properties of ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate?
ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate has a molecular weight of 313.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate is sourced from PubChem (CID 18728981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).