ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate

C14H17NO4 — CID 142006795

IUPACethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C(C)=C/C(N)=O)cc1
InChIInChI=1S/C14H17NO4/c1-3-18-14(17)9-19-12-6-4-11(5-7-12)10(2)8-13(15)16/h4-8H,3,9H2,1-2H3,(H2,15,16)/b10-8+
InChIKeyJEEDXQHBKNAGBF-CSKARUKUSA-N
MW263.29 g/mol
LogP1.52
Rot. Bonds6

About ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate

ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate (PubChem CID 142006795) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate
PubChem CID142006795
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C(C)=C/C(N)=O)cc1
InChIInChI=1S/C14H17NO4/c1-3-18-14(17)9-19-12-6-4-11(5-7-12)10(2)8-13(15)16/h4-8H,3,9H2,1-2H3,(H2,15,16)/b10-8+
InChIKeyJEEDXQHBKNAGBF-CSKARUKUSA-N
XLogP1.52
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate (CID 142006795) is ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate is CCOC(=O)COc1ccc(/C(C)=C/C(N)=O)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate?
The InChIKey is JEEDXQHBKNAGBF-CSKARUKUSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-18-14(17)9-19-12-6-4-11(5-7-12)10(2)8-13(15)16/h4-8H,3,9H2,1-2H3,(H2,15,16)/b10-8+.
What are the key properties of ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate?
ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate has a molecular weight of 263.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate is sourced from PubChem (CID 142006795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).