1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one

C21H21NO3 — CID 170560126

IUPAC1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
SMILESCc1c(OCc2ccccc2)c(=O)ccn1C[C@@H](O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-16-21(25-15-17-8-4-2-5-9-17)19(23)12-13-22(16)14-20(24)18-10-6-3-7-11-18/h2-13,20,24H,14-15H2,1H3/t20-/m1/s1
InChIKeyWVZQCPWPUJRAEE-HXUWFJFHSA-N
MW335.40 g/mol
LogP3.47
Rot. Bonds6

About 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one

1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one (PubChem CID 170560126) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
PubChem CID170560126
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
SMILESCc1c(OCc2ccccc2)c(=O)ccn1C[C@@H](O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-16-21(25-15-17-8-4-2-5-9-17)19(23)12-13-22(16)14-20(24)18-10-6-3-7-11-18/h2-13,20,24H,14-15H2,1H3/t20-/m1/s1
InChIKeyWVZQCPWPUJRAEE-HXUWFJFHSA-N
XLogP3.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560096
1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560153
1-(2-hydroxyethyl)-2-methyl-3-phenylmethoxypyridin-4-one;3-hydroxy-1-(2-hydroxyethyl)-2-methylpyridin-4-one
CID 158779776
1-[5-(benzylamino)pentyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 162669599
1-(2-hydroxy-2-phenylethyl)-4-methylpyridin-2-one
CID 55153499
2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one
CID 21474316
4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
CID 58489013
3-hydroxy-1-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-2-methylpyridin-4-one
CID 170560087
2-ethyl-1-(2-fluoroethyl)-3-phenylmethoxypyridin-4-one
CID 118407952
1-[2-(2-methoxyethoxy)ethoxy]-2-methyl-3-phenylmethoxypyridin-4-one
CID 141410735
1-[(2S)-2-hydroxy-2-phenylethyl]pyridin-2-one
CID 36689704
1-[6-[(2-methoxyphenyl)methylamino]hexyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 162663321

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one?
The IUPAC name of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one (CID 170560126) is 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one is Cc1c(OCc2ccccc2)c(=O)ccn1C[C@@H](O)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one?
The InChIKey is WVZQCPWPUJRAEE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21NO3/c1-16-21(25-15-17-8-4-2-5-9-17)19(23)12-13-22(16)14-20(24)18-10-6-3-7-11-18/h2-13,20,24H,14-15H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one?
1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one has a molecular weight of 335.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one is sourced from PubChem (CID 170560126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).