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

C15H12Cl2N2O4 — CID 2339719

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C15H12Cl2N2O4/c1-22-10-4-2-3-9(7-10)18-13(20)8-23-15(21)14-11(16)5-6-12(17)19-14/h2-7H,8H2,1H3,(H,18,20)
InChIKeyPVTWIZWUENBORF-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.19
Rot. Bonds5

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

[2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2339719) has the molecular formula C15H12Cl2N2O4 and a molecular weight of 355.18 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2339719
Molecular FormulaC15H12Cl2N2O4
Molecular Weight355.18 g/mol
Exact Mass354.02
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C15H12Cl2N2O4/c1-22-10-4-2-3-9(7-10)18-13(20)8-23-15(21)14-11(16)5-6-12(17)19-14/h2-7H,8H2,1H3,(H,18,20)
InChIKeyPVTWIZWUENBORF-UHFFFAOYSA-N
XLogP3.19
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2339719) is [2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is COc1cccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is PVTWIZWUENBORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O4/c1-22-10-4-2-3-9(7-10)18-13(20)8-23-15(21)14-11(16)5-6-12(17)19-14/h2-7H,8H2,1H3,(H,18,20).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 355.18 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2339719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).