[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C14H8Cl3NO3 — CID 2431535

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H8Cl3NO3/c15-8-3-4-9(11(16)6-8)12(19)7-21-14(20)10-2-1-5-18-13(10)17/h1-6H,7H2
InChIKeyYFCULZVKMYBZLJ-UHFFFAOYSA-N
MW344.58 g/mol
LogP4.08
Rot. Bonds4

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2431535) has the molecular formula C14H8Cl3NO3 and a molecular weight of 344.58 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2431535
Molecular FormulaC14H8Cl3NO3
Molecular Weight344.58 g/mol
Exact Mass342.96
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H8Cl3NO3/c15-8-3-4-9(11(16)6-8)12(19)7-21-14(20)10-2-1-5-18-13(10)17/h1-6H,7H2
InChIKeyYFCULZVKMYBZLJ-UHFFFAOYSA-N
XLogP4.08
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2431535) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is YFCULZVKMYBZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3NO3/c15-8-3-4-9(11(16)6-8)12(19)7-21-14(20)10-2-1-5-18-13(10)17/h1-6H,7H2.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 344.58 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2431535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).