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

C22H19NO3 — CID 887617

IUPAC[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2cccnc2)c2ccccc2)cc1C
InChIInChI=1S/C22H19NO3/c1-15-10-11-18(13-16(15)2)20(24)21(17-7-4-3-5-8-17)26-22(25)19-9-6-12-23-14-19/h3-14,21H,1-2H3/t21-/m1/s1
InChIKeyGGWDYEQRIUCCLI-OAQYLSRUSA-N
MW345.40 g/mol
LogP4.48
Rot. Bonds5

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

[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate (PubChem CID 887617) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate
PubChem CID887617
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2cccnc2)c2ccccc2)cc1C
InChIInChI=1S/C22H19NO3/c1-15-10-11-18(13-16(15)2)20(24)21(17-7-4-3-5-8-17)26-22(25)19-9-6-12-23-14-19/h3-14,21H,1-2H3/t21-/m1/s1
InChIKeyGGWDYEQRIUCCLI-OAQYLSRUSA-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

[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 2935392
(2-oxo-1,2-diphenylethyl) 6-methylpyridine-3-carboxylate
CID 46552586
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate
CID 55427927
[(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-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
CID 1296728
N-[(3,4-dimethylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 43010004
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 126179191
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate?
The IUPAC name of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate (CID 887617) is [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate?
The canonical SMILES for [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate is Cc1ccc(C(=O)[C@H](OC(=O)c2cccnc2)c2ccccc2)cc1C.
What is the InChIKey of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate?
The InChIKey is GGWDYEQRIUCCLI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19NO3/c1-15-10-11-18(13-16(15)2)20(24)21(17-7-4-3-5-8-17)26-22(25)19-9-6-12-23-14-19/h3-14,21H,1-2H3/t21-/m1/s1.
What are the key properties of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate?
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-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 [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate is sourced from PubChem (CID 887617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).