1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one

C23H25NO5 — CID 170560153

IUPAC1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one
SMILESCOc1ccc([C@H](O)Cn2ccc(=O)c(OCc3ccccc3)c2C)cc1OC
InChIInChI=1S/C23H25NO5/c1-16-23(29-15-17-7-5-4-6-8-17)19(25)11-12-24(16)14-20(26)18-9-10-21(27-2)22(13-18)28-3/h4-13,20,26H,14-15H2,1-3H3/t20-/m1/s1
InChIKeyHERRHHPDTUSCHD-HXUWFJFHSA-N
MW395.46 g/mol
LogP3.49
Rot. Bonds8

About 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one

1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one (PubChem CID 170560153) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one
PubChem CID170560153
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one
SMILESCOc1ccc([C@H](O)Cn2ccc(=O)c(OCc3ccccc3)c2C)cc1OC
InChIInChI=1S/C23H25NO5/c1-16-23(29-15-17-7-5-4-6-8-17)19(25)11-12-24(16)14-20(26)18-9-10-21(27-2)22(13-18)28-3/h4-13,20,26H,14-15H2,1-3H3/t20-/m1/s1
InChIKeyHERRHHPDTUSCHD-HXUWFJFHSA-N
XLogP3.49
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560126
1-[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560096
1-(4-methoxy-3-phenylmethoxyphenyl)butan-1-ol
CID 83951248
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
1-(2-hydroxyethyl)-2-methyl-3-phenylmethoxypyridin-4-one;3-hydroxy-1-(2-hydroxyethyl)-2-methylpyridin-4-one
CID 158779776
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 13298564
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 58899964
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one
CID 21474316
3-(3-methoxy-4-phenylmethoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 83287646
1-(3-methoxy-4-phenylmethoxyphenyl)prop-2-yn-1-ol
CID 15888378

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one?
The IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one (CID 170560153) is 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one.
What is the SMILES notation for 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one?
The canonical SMILES for 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one is COc1ccc([C@H](O)Cn2ccc(=O)c(OCc3ccccc3)c2C)cc1OC.
What is the InChIKey of 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one?
The InChIKey is HERRHHPDTUSCHD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25NO5/c1-16-23(29-15-17-7-5-4-6-8-17)19(25)11-12-24(16)14-20(26)18-9-10-21(27-2)22(13-18)28-3/h4-13,20,26H,14-15H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one?
1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one has a molecular weight of 395.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one is sourced from PubChem (CID 170560153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).