[2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C16H14ClNO3 — CID 2458470

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C16H14ClNO3/c1-2-11-3-5-12(6-4-11)14(19)10-21-16(20)13-7-8-15(17)18-9-13/h3-9H,2,10H2,1H3
InChIKeyNVOUZASBPMDBMR-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.34
Rot. Bonds5

About [2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2458470) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2458470
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C16H14ClNO3/c1-2-11-3-5-12(6-4-11)14(19)10-21-16(20)13-7-8-15(17)18-9-13/h3-9H,2,10H2,1H3
InChIKeyNVOUZASBPMDBMR-UHFFFAOYSA-N
XLogP3.34
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.34
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-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2458470) is [2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate is CCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is NVOUZASBPMDBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-2-11-3-5-12(6-4-11)14(19)10-21-16(20)13-7-8-15(17)18-9-13/h3-9H,2,10H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 303.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2458470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).