[2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate

C16H13Cl3N2O3 — CID 7649265

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCCc1ccccc1
InChIInChI=1S/C16H13Cl3N2O3/c17-11-8-21-15(14(19)13(11)18)16(23)24-9-12(22)20-7-6-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,20,22)
InChIKeyFZHZWPKNIQWYGA-UHFFFAOYSA-N
MW387.65 g/mol
LogP3.56
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7649265) has the molecular formula C16H13Cl3N2O3 and a molecular weight of 387.65 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7649265
Molecular FormulaC16H13Cl3N2O3
Molecular Weight387.65 g/mol
Exact Mass386.00
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCCc1ccccc1
InChIInChI=1S/C16H13Cl3N2O3/c17-11-8-21-15(14(19)13(11)18)16(23)24-9-12(22)20-7-6-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,20,22)
InChIKeyFZHZWPKNIQWYGA-UHFFFAOYSA-N
XLogP3.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 7649265) is [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is FZHZWPKNIQWYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3/c17-11-8-21-15(14(19)13(11)18)16(23)24-9-12(22)20-7-6-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,20,22).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 387.65 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7649265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).