diethyl (E)-2-anilinobut-2-enedioate

C14H17NO4 — CID 6537025

IUPACdiethyl (E)-2-anilinobut-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H17NO4/c1-3-18-13(16)10-12(14(17)19-4-2)15-11-8-6-5-7-9-11/h5-10,15H,3-4H2,1-2H3/b12-10+
InChIKeyROMURMXNNUEGCC-ZRDIBKRKSA-N
MW263.29 g/mol
LogP2.11
Rot. Bonds6

About diethyl (E)-2-anilinobut-2-enedioate

diethyl (E)-2-anilinobut-2-enedioate (PubChem CID 6537025) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is diethyl (E)-2-anilinobut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-anilinobut-2-enedioate
PubChem CID6537025
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namediethyl (E)-2-anilinobut-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H17NO4/c1-3-18-13(16)10-12(14(17)19-4-2)15-11-8-6-5-7-9-11/h5-10,15H,3-4H2,1-2H3/b12-10+
InChIKeyROMURMXNNUEGCC-ZRDIBKRKSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-anilinobut-2-enedioate?
The IUPAC name of diethyl (E)-2-anilinobut-2-enedioate (CID 6537025) is diethyl (E)-2-anilinobut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-anilinobut-2-enedioate?
The canonical SMILES for diethyl (E)-2-anilinobut-2-enedioate is CCOC(=O)/C=C(/Nc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-anilinobut-2-enedioate?
The InChIKey is ROMURMXNNUEGCC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-18-13(16)10-12(14(17)19-4-2)15-11-8-6-5-7-9-11/h5-10,15H,3-4H2,1-2H3/b12-10+.
What are the key properties of diethyl (E)-2-anilinobut-2-enedioate?
diethyl (E)-2-anilinobut-2-enedioate has a molecular weight of 263.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-anilinobut-2-enedioate is sourced from PubChem (CID 6537025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).