4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid

C16H10F3NO4 — CID 91642527

IUPAC4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)[nH]c2=O)cc1
InChIInChI=1S/C16H10F3NO4/c17-16(18,19)13-8-6-11(14(22)20-13)12(21)7-3-9-1-4-10(5-2-9)15(23)24/h1-8H,(H,20,22)(H,23,24)/b7-3+
InChIKeyYWJRPYCEUFLQKF-XVNBXDOJSA-N
MW337.25 g/mol
LogP2.99
Rot. Bonds4

About 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid

4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid (PubChem CID 91642527) has the molecular formula C16H10F3NO4 and a molecular weight of 337.25 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid
PubChem CID91642527
Molecular FormulaC16H10F3NO4
Molecular Weight337.25 g/mol
Exact Mass337.06
IUPAC Name4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)[nH]c2=O)cc1
InChIInChI=1S/C16H10F3NO4/c17-16(18,19)13-8-6-11(14(22)20-13)12(21)7-3-9-1-4-10(5-2-9)15(23)24/h1-8H,(H,20,22)(H,23,24)/b7-3+
InChIKeyYWJRPYCEUFLQKF-XVNBXDOJSA-N
XLogP2.99
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid 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 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid (CID 91642527) is 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)[nH]c2=O)cc1.
What is the InChIKey of 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid?
The InChIKey is YWJRPYCEUFLQKF-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H10F3NO4/c17-16(18,19)13-8-6-11(14(22)20-13)12(21)7-3-9-1-4-10(5-2-9)15(23)24/h1-8H,(H,20,22)(H,23,24)/b7-3+.
What are the key properties of 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid?
4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid has a molecular weight of 337.25 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 91642527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).