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

C16H10F3NO4 — CID 126801822

IUPAC4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(=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)
InChIKeyYWJRPYCEUFLQKF-UHFFFAOYSA-N
MW337.25 g/mol
LogP2.99
Rot. Bonds4

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

4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid (PubChem CID 126801822) has the molecular formula C16H10F3NO4 and a molecular weight of 337.25 g/mol. Its IUPAC name is 4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid
PubChem CID126801822
Molecular FormulaC16H10F3NO4
Molecular Weight337.25 g/mol
Exact Mass337.06
IUPAC Name4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(=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)
InChIKeyYWJRPYCEUFLQKF-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid (CID 126801822) is 4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid is O=C(O)c1ccc(C=CC(=O)c2ccc(C(F)(F)F)[nH]c2=O)cc1.
What is the InChIKey of 4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid?
The InChIKey is YWJRPYCEUFLQKF-UHFFFAOYSA-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).
What are the key properties of 4-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid?
4-[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-[3-oxo-3-[2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 126801822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).