[2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C15H11Cl2NO4 — CID 8852925

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCOc1ccccc1C(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C15H11Cl2NO4/c1-21-12-5-3-2-4-9(12)11(19)8-22-15(20)14-10(16)6-7-13(17)18-14/h2-7H,8H2,1H3
InChIKeyICGYYDMZCZOVBB-UHFFFAOYSA-N
MW340.16 g/mol
LogP3.44
Rot. Bonds5

About [2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 8852925) has the molecular formula C15H11Cl2NO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID8852925
Molecular FormulaC15H11Cl2NO4
Molecular Weight340.16 g/mol
Exact Mass339.01
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCOc1ccccc1C(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C15H11Cl2NO4/c1-21-12-5-3-2-4-9(12)11(19)8-22-15(20)14-10(16)6-7-13(17)18-14/h2-7H,8H2,1H3
InChIKeyICGYYDMZCZOVBB-UHFFFAOYSA-N
XLogP3.44
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 8852925) is [2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is COc1ccccc1C(=O)COC(=O)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is ICGYYDMZCZOVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO4/c1-21-12-5-3-2-4-9(12)11(19)8-22-15(20)14-10(16)6-7-13(17)18-14/h2-7H,8H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 340.16 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 8852925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).