[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate

C17H16ClNO3 — CID 2589575

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2ccc(Cl)nc2)cc1C
InChIInChI=1S/C17H16ClNO3/c1-10-6-12(3)14(7-11(10)2)15(20)9-22-17(21)13-4-5-16(18)19-8-13/h4-8H,9H2,1-3H3
InChIKeyLYINXYOLTCOETC-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.70
Rot. Bonds4

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2589575) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate
PubChem CID2589575
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2ccc(Cl)nc2)cc1C
InChIInChI=1S/C17H16ClNO3/c1-10-6-12(3)14(7-11(10)2)15(20)9-22-17(21)13-4-5-16(18)19-8-13/h4-8H,9H2,1-3H3
InChIKeyLYINXYOLTCOETC-UHFFFAOYSA-N
XLogP3.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.70
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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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021517
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-hydroxybenzoate
CID 2624699
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017803
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] quinoxaline-6-carboxylate
CID 7676596
chloromethyl 6-chloropyridine-3-carboxylate
CID 22459863
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017408
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)benzoate
CID 2527120
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017395
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
[2-(methylcarbamoylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2628770

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate (CID 2589575) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2ccc(Cl)nc2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is LYINXYOLTCOETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-10-6-12(3)14(7-11(10)2)15(20)9-22-17(21)13-4-5-16(18)19-8-13/h4-8H,9H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 317.77 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2589575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).