[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate

C13H15NO4 — CID 2508134

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C13H15NO4/c1-3-5-13(16)18-9-12(15)14-10-6-4-7-11(8-10)17-2/h3-8H,9H2,1-2H3,(H,14,15)/b5-3+
InChIKeyXFYYJUKLVFVAKA-HWKANZROSA-N
MW249.27 g/mol
LogP1.75
Rot. Bonds5

About [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2508134) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID2508134
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C13H15NO4/c1-3-5-13(16)18-9-12(15)14-10-6-4-7-11(8-10)17-2/h3-8H,9H2,1-2H3,(H,14,15)/b5-3+
InChIKeyXFYYJUKLVFVAKA-HWKANZROSA-N
XLogP1.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.75
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

[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-(3-fluoroanilino)-2-oxoethyl] but-2-enoate
CID 5254570
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511947
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590569

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate (CID 2508134) is [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1cccc(OC)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is XFYYJUKLVFVAKA-HWKANZROSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-5-13(16)18-9-12(15)14-10-6-4-7-11(8-10)17-2/h3-8H,9H2,1-2H3,(H,14,15)/b5-3+.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2508134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).