[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate

C22H19NO3 — CID 2935392

IUPAC[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
SMILESCc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1C
InChIInChI=1S/C22H19NO3/c1-15-8-9-19(14-16(15)2)20(24)21(17-6-4-3-5-7-17)26-22(25)18-10-12-23-13-11-18/h3-14,21H,1-2H3
InChIKeyQRSYOEGUYLIBNI-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.48
Rot. Bonds5

About [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate

[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate (PubChem CID 2935392) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
PubChem CID2935392
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
SMILESCc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1C
InChIInChI=1S/C22H19NO3/c1-15-8-9-19(14-16(15)2)20(24)21(17-6-4-3-5-7-17)26-22(25)18-10-12-23-13-11-18/h3-14,21H,1-2H3
InChIKeyQRSYOEGUYLIBNI-UHFFFAOYSA-N
XLogP4.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate
CID 887617
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 126179191
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[2-[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185623
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
benzhydryl pyridine-4-carboxylate
CID 891439
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate
CID 55427927
(2-oxo-1,2-diphenylethyl) 6-methylpyridine-3-carboxylate
CID 46552586
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate (CID 2935392) is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate is Cc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
The InChIKey is QRSYOEGUYLIBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-15-8-9-19(14-16(15)2)20(24)21(17-6-4-3-5-7-17)26-22(25)18-10-12-23-13-11-18/h3-14,21H,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2935392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).