ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate

C15H13ClF3NO3 — CID 91019133

IUPACethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1C(=O)CC(c2ccc(Cl)cc2)N=C1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c1-2-23-14(22)12-11(21)7-10(20-13(12)15(17,18)19)8-3-5-9(16)6-4-8/h3-6,10,12H,2,7H2,1H3
InChIKeyRDSHJZKADNWVGP-UHFFFAOYSA-N
MW347.72 g/mol
LogP3.54
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate

ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate (PubChem CID 91019133) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate
PubChem CID91019133
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Nameethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1C(=O)CC(c2ccc(Cl)cc2)N=C1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c1-2-23-14(22)12-11(21)7-10(20-13(12)15(17,18)19)8-3-5-9(16)6-4-8/h3-6,10,12H,2,7H2,1H3
InChIKeyRDSHJZKADNWVGP-UHFFFAOYSA-N
XLogP3.54
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate (CID 91019133) is ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1C(=O)CC(c2ccc(Cl)cc2)N=C1C(F)(F)F.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is RDSHJZKADNWVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO3/c1-2-23-14(22)12-11(21)7-10(20-13(12)15(17,18)19)8-3-5-9(16)6-4-8/h3-6,10,12H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate?
ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 347.72 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-4-oxo-6-(trifluoromethyl)-3,5-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 91019133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).