[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C16H14ClNO3 — CID 24686842

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C16H14ClNO3/c1-10-3-5-12(6-4-10)15(19)11(2)21-16(20)13-7-8-14(17)18-9-13/h3-9,11H,1-2H3
InChIKeyHDOGMZDGAZHXEW-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.47
Rot. Bonds4

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 24686842) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID24686842
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C16H14ClNO3/c1-10-3-5-12(6-4-10)15(19)11(2)21-16(20)13-7-8-14(17)18-9-13/h3-9,11H,1-2H3
InChIKeyHDOGMZDGAZHXEW-UHFFFAOYSA-N
XLogP3.47
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.47
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

(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate
CID 55313890
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017584
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 42900672
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40752744
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1217838
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 24686842) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is HDOGMZDGAZHXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10-3-5-12(6-4-10)15(19)11(2)21-16(20)13-7-8-14(17)18-9-13/h3-9,11H,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 303.75 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 24686842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).