ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate

C14H23NO5 — CID 169448702

IUPACethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C/C=C/C(=O)OCC)CCO
InChIInChI=1S/C14H23NO5/c1-3-19-13(17)7-5-9-15(11-12-16)10-6-8-14(18)20-4-2/h5-8,16H,3-4,9-12H2,1-2H3/b7-5+,8-6+
InChIKeyQFFRTSGKXZTZFJ-KQQUZDAGSA-N
MW285.34 g/mol
LogP0.52
Rot. Bonds10

About ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate

ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate (PubChem CID 169448702) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
PubChem CID169448702
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nameethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C/C=C/C(=O)OCC)CCO
InChIInChI=1S/C14H23NO5/c1-3-19-13(17)7-5-9-15(11-12-16)10-6-8-14(18)20-4-2/h5-8,16H,3-4,9-12H2,1-2H3/b7-5+,8-6+
InChIKeyQFFRTSGKXZTZFJ-KQQUZDAGSA-N
XLogP0.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 107480908
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate
CID 80549141
ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
CID 104552556
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate
CID 80549051
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate (CID 169448702) is ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate is CCOC(=O)/C=C/CN(C/C=C/C(=O)OCC)CCO.
What is the InChIKey of ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate?
The InChIKey is QFFRTSGKXZTZFJ-KQQUZDAGSA-N. The full InChI is InChI=1S/C14H23NO5/c1-3-19-13(17)7-5-9-15(11-12-16)10-6-8-14(18)20-4-2/h5-8,16H,3-4,9-12H2,1-2H3/b7-5+,8-6+.
What are the key properties of ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate?
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate has a molecular weight of 285.34 g/mol, XLogP of 0.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate is sourced from PubChem (CID 169448702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).