4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid

C16H19F2NO4 — CID 67643247

IUPAC4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(=C(CC)C(=O)O)N(CC)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NO4/c1-4-11(15(20)21)14(16(22)23-6-3)19(5-2)10-7-8-12(17)13(18)9-10/h7-9H,4-6H2,1-3H3,(H,20,21)
InChIKeyCXCWYSBOVZPZBD-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.10
Rot. Bonds7

About 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid

4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid (PubChem CID 67643247) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid
PubChem CID67643247
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(=C(CC)C(=O)O)N(CC)c1ccc(F)c(F)c1
InChIInChI=1S/C16H19F2NO4/c1-4-11(15(20)21)14(16(22)23-6-3)19(5-2)10-7-8-12(17)13(18)9-10/h7-9H,4-6H2,1-3H3,(H,20,21)
InChIKeyCXCWYSBOVZPZBD-UHFFFAOYSA-N
XLogP3.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid (CID 67643247) is 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid is CCOC(=O)C(=C(CC)C(=O)O)N(CC)c1ccc(F)c(F)c1.
What is the InChIKey of 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid?
The InChIKey is CXCWYSBOVZPZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-4-11(15(20)21)14(16(22)23-6-3)19(5-2)10-7-8-12(17)13(18)9-10/h7-9H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid?
4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid has a molecular weight of 327.33 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 67643247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).