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

C15H11Cl2NO3 — CID 2339712

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C15H11Cl2NO3/c1-9-2-4-10(5-3-9)12(19)8-21-15(20)14-11(16)6-7-13(17)18-14/h2-7H,8H2,1H3
InChIKeyDPLVXRKBHXDZKJ-UHFFFAOYSA-N
MW324.16 g/mol
LogP3.74
Rot. Bonds4

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

[2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2339712) has the molecular formula C15H11Cl2NO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2339712
Molecular FormulaC15H11Cl2NO3
Molecular Weight324.16 g/mol
Exact Mass323.01
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C15H11Cl2NO3/c1-9-2-4-10(5-3-9)12(19)8-21-15(20)14-11(16)6-7-13(17)18-14/h2-7H,8H2,1H3
InChIKeyDPLVXRKBHXDZKJ-UHFFFAOYSA-N
XLogP3.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 53.74
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-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485085
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485103
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 41156995
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2665914
[2-(4-methoxyphenyl)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 7277838
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351802
[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3644407
[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485209
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3654647
2-(2,6-dichloro-3-pyridinyl)-1-(4-methylphenyl)ethanone
CID 158567626
[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3485535

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2339712) is [2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is DPLVXRKBHXDZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO3/c1-9-2-4-10(5-3-9)12(19)8-21-15(20)14-11(16)6-7-13(17)18-14/h2-7H,8H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 324.16 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2339712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).