diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate

C16H19F2NO4 — CID 19926858

IUPACdiethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N(CC)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NO4/c1-4-19(11-7-8-12(17)13(18)9-11)14(16(21)23-6-3)10-15(20)22-5-2/h7-10H,4-6H2,1-3H3/b14-10+
InChIKeyUAXVKUHVFINRTM-GXDHUFHOSA-N
MW327.33 g/mol
LogP2.80
Rot. Bonds7

About diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate

diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate (PubChem CID 19926858) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate
PubChem CID19926858
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namediethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N(CC)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NO4/c1-4-19(11-7-8-12(17)13(18)9-11)14(16(21)23-6-3)10-15(20)22-5-2/h7-10H,4-6H2,1-3H3/b14-10+
InChIKeyUAXVKUHVFINRTM-GXDHUFHOSA-N
XLogP2.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
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-(N-ethyl-3,4-difluoroanilino)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate (CID 19926858) is diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)N(CC)c1ccc(F)c(F)c1.
What is the InChIKey of diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate?
The InChIKey is UAXVKUHVFINRTM-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-4-19(11-7-8-12(17)13(18)9-11)14(16(21)23-6-3)10-15(20)22-5-2/h7-10H,4-6H2,1-3H3/b14-10+.
What are the key properties of diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate?
diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate has a molecular weight of 327.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(N-ethyl-3,4-difluoroanilino)but-2-enedioate is sourced from PubChem (CID 19926858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).