1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one

C14H13Cl2NO3 — CID 170560138

IUPAC1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCc1c(O)c(=O)ccn1C[C@@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c1-8-14(20)12(18)4-5-17(8)7-13(19)9-2-3-10(15)11(16)6-9/h2-6,13,19-20H,7H2,1H3/t13-/m1/s1
InChIKeyILSYBJPTFYQVQT-CYBMUJFWSA-N
MW314.17 g/mol
LogP2.90
Rot. Bonds3

About 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one

1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one (PubChem CID 170560138) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one
PubChem CID170560138
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCc1c(O)c(=O)ccn1C[C@@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c1-8-14(20)12(18)4-5-17(8)7-13(19)9-2-3-10(15)11(16)6-9/h2-6,13,19-20H,7H2,1H3/t13-/m1/s1
InChIKeyILSYBJPTFYQVQT-CYBMUJFWSA-N
XLogP2.90
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one
CID 170560129
3-hydroxy-1-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-2-methylpyridin-4-one
CID 170560087
3-hydroxy-1-[8-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)octyl]-2-methylpyridin-4-one
CID 19821577
bis(1-ethyl-3-hydroxy-2-methylpyridin-4-one);oxovanadium
CID 10883182
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
3-hydroxy-2-methyl-1-[(4-methylphenyl)methyl]pyridin-4-one
CID 10561391
1-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560153
1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560126
3-hydroxy-1-(2-hydroxyethoxymethyl)-2-methylpyridin-4-one
CID 10821844
1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 167852148
1-(3-aminopropyl)-3-hydroxy-2-methylpyridin-4-one
CID 11600788
2-amino-6-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid
CID 25205018

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one?
The IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one (CID 170560138) is 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one.
What is the SMILES notation for 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one?
The canonical SMILES for 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one is Cc1c(O)c(=O)ccn1C[C@@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one?
The InChIKey is ILSYBJPTFYQVQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-8-14(20)12(18)4-5-17(8)7-13(19)9-2-3-10(15)11(16)6-9/h2-6,13,19-20H,7H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one?
1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one has a molecular weight of 314.17 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one is sourced from PubChem (CID 170560138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).