(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid

C13H15NO4 — CID 115177127

IUPAC(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(N(C)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-3-18-11-6-4-10(5-7-11)14(2)12(15)8-9-13(16)17/h4-9H,3H2,1-2H3,(H,16,17)/b9-8+
InChIKeyJUVUQXSMOQCXQE-CMDGGOBGSA-N
MW249.27 g/mol
LogP1.69
Rot. Bonds5

About (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid

(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 115177127) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid
PubChem CID115177127
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(N(C)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-3-18-11-6-4-10(5-7-11)14(2)12(15)8-9-13(16)17/h4-9H,3H2,1-2H3,(H,16,17)/b9-8+
InChIKeyJUVUQXSMOQCXQE-CMDGGOBGSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115163301
(E)-but-2-enedioic acid;N-[3-(dimethylamino)propyl]-N-(4-ethoxyphenyl)acetamide
CID 24832558
(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177102
2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide
CID 19966500
N-(4-ethoxyphenyl)-N-methyl-2-(methylamino)acetamide
CID 96672511
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
O-methyl N-(4-ethoxyphenyl)-N-methylcarbamothioate
CID 19832441
2-bromo-N-(4-ethoxyphenyl)-N-methylpropanamide
CID 11460343
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
N-(4-ethoxyphenyl)-3-hydroxy-N-methyl-3-phenylbutanamide
CID 110025490
2-(N-acetyl-4-ethoxyanilino)-N-methyl-N-phenylacetamide
CID 113173931

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid (CID 115177127) is (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid is CCOc1ccc(N(C)C(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is JUVUQXSMOQCXQE-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-18-11-6-4-10(5-7-11)14(2)12(15)8-9-13(16)17/h4-9H,3H2,1-2H3,(H,16,17)/b9-8+.
What are the key properties of (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid?
(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).