ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate

C12H13NO4 — CID 90857354

IUPACethyl 2-[2-(2-iminoacetyl)phenoxy]acetate
SMILES[H]/N=C/C(=O)c1ccccc1OCC(=O)OCC
InChIInChI=1S/C12H13NO4/c1-2-16-12(15)8-17-11-6-4-3-5-9(11)10(14)7-13/h3-7,13H,2,8H2,1H3/b13-7+
InChIKeyPCJUINQQHRMMCO-NTUHNPAUSA-N
MW235.24 g/mol
LogP1.46
Rot. Bonds6

About ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate

ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate (PubChem CID 90857354) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-iminoacetyl)phenoxy]acetate
PubChem CID90857354
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 2-[2-(2-iminoacetyl)phenoxy]acetate
SMILES[H]/N=C/C(=O)c1ccccc1OCC(=O)OCC
InChIInChI=1S/C12H13NO4/c1-2-16-12(15)8-17-11-6-4-3-5-9(11)10(14)7-13/h3-7,13H,2,8H2,1H3/b13-7+
InChIKeyPCJUINQQHRMMCO-NTUHNPAUSA-N
XLogP1.46
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
CID 88907825
CID 88907825
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
2-imino-1-(2-propan-2-yloxyphenyl)ethanone
CID 91538765
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-[2-(3-phenylpropanoyl)phenoxy]acetate
CID 14976661
[2-(2-iminoacetyl)phenyl] 2-phenylacetate
CID 91290911
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
CID 18471117
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582
propyl 2-(2-acetylphenoxy)acetate
CID 82312019
ethyl 2-[2-(1-aminopropyl)phenoxy]acetate
CID 60877898
ethyl 2-[2-(1-hydroxypropyl)phenoxy]acetate
CID 43503550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate (CID 90857354) is ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate is [H]/N=C/C(=O)c1ccccc1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate?
The InChIKey is PCJUINQQHRMMCO-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-16-12(15)8-17-11-6-4-3-5-9(11)10(14)7-13/h3-7,13H,2,8H2,1H3/b13-7+.
What are the key properties of ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate?
ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate has a molecular weight of 235.24 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate is sourced from PubChem (CID 90857354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).