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

C16H13Cl2NO3 — CID 2485085

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-9-3-4-10(2)11(7-9)13(20)8-22-16(21)15-12(17)5-6-14(18)19-15/h3-7H,8H2,1-2H3
InChIKeyUQUGLFRXNWNWOH-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.04
Rot. Bonds4

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

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2485085) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2485085
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-9-3-4-10(2)11(7-9)13(20)8-22-16(21)15-12(17)5-6-14(18)19-15/h3-7H,8H2,1-2H3
InChIKeyUQUGLFRXNWNWOH-UHFFFAOYSA-N
XLogP4.04
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.04
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-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2339712
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515362
2-(4-chloro-3-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625035
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485103
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3654647
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3920370
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 41156995
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351802
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681082

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2485085) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2nc(Cl)ccc2Cl)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is UQUGLFRXNWNWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-9-3-4-10(2)11(7-9)13(20)8-22-16(21)15-12(17)5-6-14(18)19-15/h3-7H,8H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 338.19 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2485085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).