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

C16H18F3NO4 — CID 67781424

IUPAC4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(=C(CC)C(=O)O)N(CC)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H18F3NO4/c1-4-9(15(21)22)14(16(23)24-6-3)20(5-2)11-8-7-10(17)12(18)13(11)19/h7-8H,4-6H2,1-3H3,(H,21,22)
InChIKeyZAUGXRDFSKVLKP-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.24
Rot. Bonds7

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

4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid (PubChem CID 67781424) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid
PubChem CID67781424
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(=C(CC)C(=O)O)N(CC)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H18F3NO4/c1-4-9(15(21)22)14(16(23)24-6-3)20(5-2)11-8-7-10(17)12(18)13(11)19/h7-8H,4-6H2,1-3H3,(H,21,22)
InChIKeyZAUGXRDFSKVLKP-UHFFFAOYSA-N
XLogP3.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid (CID 67781424) is 4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid is CCOC(=O)C(=C(CC)C(=O)O)N(CC)c1ccc(F)c(F)c1F.
What is the InChIKey of 4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid?
The InChIKey is ZAUGXRDFSKVLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-4-9(15(21)22)14(16(23)24-6-3)20(5-2)11-8-7-10(17)12(18)13(11)19/h7-8H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid?
4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid has a molecular weight of 345.32 g/mol, XLogP of 3.24, 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-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 67781424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).