[2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C14H8Cl2FNO3 — CID 2352676

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C14H8Cl2FNO3/c15-11-5-9(6-18-13(11)16)14(20)21-7-12(19)8-1-3-10(17)4-2-8/h1-6H,7H2
InChIKeyLSDBCWIIOIMJJZ-UHFFFAOYSA-N
MW328.13 g/mol
LogP3.57
Rot. Bonds4

About [2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2352676) has the molecular formula C14H8Cl2FNO3 and a molecular weight of 328.13 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2352676
Molecular FormulaC14H8Cl2FNO3
Molecular Weight328.13 g/mol
Exact Mass326.99
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C14H8Cl2FNO3/c15-11-5-9(6-18-13(11)16)14(20)21-7-12(19)8-1-3-10(17)4-2-8/h1-6H,7H2
InChIKeyLSDBCWIIOIMJJZ-UHFFFAOYSA-N
XLogP3.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 53.57
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-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2352676) is [2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is LSDBCWIIOIMJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FNO3/c15-11-5-9(6-18-13(11)16)14(20)21-7-12(19)8-1-3-10(17)4-2-8/h1-6H,7H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 328.13 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2352676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).