(E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide

C14H14F3NO5 — CID 67691399

IUPAC(E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide
SMILESCCOC(=O)/C=C/C(=O)O.NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO.C6H8O4/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;1-2-10-6(9)4-3-5(7)8/h1-4H,(H2,12,13);3-4H,2H2,1H3,(H,7,8)/b;4-3+
InChIKeyCCNOOHYQASGDGU-SCBDLNNBSA-N
MW333.26 g/mol
LogP1.99
Rot. Bonds4

About (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide

(E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide (PubChem CID 67691399) has the molecular formula C14H14F3NO5 and a molecular weight of 333.26 g/mol. Its IUPAC name is (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name(E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide
PubChem CID67691399
Molecular FormulaC14H14F3NO5
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Name(E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide
SMILESCCOC(=O)/C=C/C(=O)O.NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO.C6H8O4/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;1-2-10-6(9)4-3-5(7)8/h1-4H,(H2,12,13);3-4H,2H2,1H3,(H,7,8)/b;4-3+
InChIKeyCCNOOHYQASGDGU-SCBDLNNBSA-N
XLogP1.99
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide?
The IUPAC name of (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide (CID 67691399) is (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide.
What is the SMILES notation for (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide?
The canonical SMILES for (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide is CCOC(=O)/C=C/C(=O)O.NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide?
The InChIKey is CCNOOHYQASGDGU-SCBDLNNBSA-N. The full InChI is InChI=1S/C8H6F3NO.C6H8O4/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;1-2-10-6(9)4-3-5(7)8/h1-4H,(H2,12,13);3-4H,2H2,1H3,(H,7,8)/b;4-3+.
What are the key properties of (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide?
(E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide has a molecular weight of 333.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67691399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).