2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate

C16H12Cl3NO3 — CID 139091219

IUPAC2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate
SMILESO=C1C=CN(C(=O)OCC(Cl)(Cl)Cl)[C@H](C#Cc2ccccc2)C1
InChIInChI=1S/C16H12Cl3NO3/c17-16(18,19)11-23-15(22)20-9-8-14(21)10-13(20)7-6-12-4-2-1-3-5-12/h1-5,8-9,13H,10-11H2/t13-/m1/s1
InChIKeyAIMOZPGPDBMVLR-CYBMUJFWSA-N
MW372.64 g/mol
LogP3.70
Rot. Bonds1

About 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate

2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate (PubChem CID 139091219) has the molecular formula C16H12Cl3NO3 and a molecular weight of 372.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate
PubChem CID139091219
Molecular FormulaC16H12Cl3NO3
Molecular Weight372.64 g/mol
Exact Mass370.99
IUPAC Name2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate
SMILESO=C1C=CN(C(=O)OCC(Cl)(Cl)Cl)[C@H](C#Cc2ccccc2)C1
InChIInChI=1S/C16H12Cl3NO3/c17-16(18,19)11-23-15(22)20-9-8-14(21)10-13(20)7-6-12-4-2-1-3-5-12/h1-5,8-9,13H,10-11H2/t13-/m1/s1
InChIKeyAIMOZPGPDBMVLR-CYBMUJFWSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.64
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate (CID 139091219) is 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate is O=C1C=CN(C(=O)OCC(Cl)(Cl)Cl)[C@H](C#Cc2ccccc2)C1.
What is the InChIKey of 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate?
The InChIKey is AIMOZPGPDBMVLR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12Cl3NO3/c17-16(18,19)11-23-15(22)20-9-8-14(21)10-13(20)7-6-12-4-2-1-3-5-12/h1-5,8-9,13H,10-11H2/t13-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate?
2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate has a molecular weight of 372.64 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S)-4-oxo-2-(2-phenylethynyl)-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 139091219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).