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

C17H15Cl2NO3 — CID 8021517

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C17H15Cl2NO3/c1-9-4-11(3)13(5-10(9)2)15(21)8-23-17(22)12-6-14(18)16(19)20-7-12/h4-7H,8H2,1-3H3
InChIKeyPEFUTFCMILBPMR-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.35
Rot. Bonds4

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

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 8021517) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID8021517
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C17H15Cl2NO3/c1-9-4-11(3)13(5-10(9)2)15(21)8-23-17(22)12-6-14(18)16(19)20-7-12/h4-7H,8H2,1-3H3
InChIKeyPEFUTFCMILBPMR-UHFFFAOYSA-N
XLogP4.35
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.35
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] 6-chloropyridine-3-carboxylate
CID 2589575
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2411742
[2-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-hydroxybenzoate
CID 2624699
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] quinoxaline-6-carboxylate
CID 7676596
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4573502
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021790
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231039
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2508533
[(E)-but-2-enyl] 5,6-dichloropyridine-3-carboxylate
CID 55473163
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate (CID 8021517) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is PEFUTFCMILBPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-9-4-11(3)13(5-10(9)2)15(21)8-23-17(22)12-6-14(18)16(19)20-7-12/h4-7H,8H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 352.22 g/mol, XLogP of 4.35, 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] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8021517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).