methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate

C31H35ClN2O11S — CID 159402109

IUPACmethyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)c1ncc(-c2cccc(Cl)c2)cc1O.COC(=O)C(C)(C)CC(=O)c1ncc(OS(C)(=O)=O)cc1O
InChIInChI=1S/C18H18ClNO4.C13H17NO7S/c1-18(2,17(23)24-3)9-15(22)16-14(21)8-12(10-20-16)11-5-4-6-13(19)7-11;1-13(2,12(17)20-3)6-10(16)11-9(15)5-8(7-14-11)21-22(4,18)19/h4-8,10,21H,9H2,1-3H3;5,7,15H,6H2,1-4H3
InChIKeyLNLXDLQHIDMLIJ-UHFFFAOYSA-N
MW679.14 g/mol
LogP4.78
Rot. Bonds11

About methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate

methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate (PubChem CID 159402109) has the molecular formula C31H35ClN2O11S and a molecular weight of 679.14 g/mol. Its IUPAC name is methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate
PubChem CID159402109
Molecular FormulaC31H35ClN2O11S
Molecular Weight679.14 g/mol
Exact Mass678.17
IUPAC Namemethyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)c1ncc(-c2cccc(Cl)c2)cc1O.COC(=O)C(C)(C)CC(=O)c1ncc(OS(C)(=O)=O)cc1O
InChIInChI=1S/C18H18ClNO4.C13H17NO7S/c1-18(2,17(23)24-3)9-15(22)16-14(21)8-12(10-20-16)11-5-4-6-13(19)7-11;1-13(2,12(17)20-3)6-10(16)11-9(15)5-8(7-14-11)21-22(4,18)19/h4-8,10,21H,9H2,1-3H3;5,7,15H,6H2,1-4H3
InChIKeyLNLXDLQHIDMLIJ-UHFFFAOYSA-N
XLogP4.78
TPSA196.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.14
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate)
CID 162006009
4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,2,2-trimethyl-4-oxobutanamide
CID 59637256
1-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]pentane-1,4-dione
CID 148501489
methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
CID 165046778
5-(3-chlorophenyl)-3-hydroxypyridine-2-carboxylic acid;methylurea
CID 67212196
2-[[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetyl iodide
CID 118085737
methyl 2-[[5-(3-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]acetate
CID 155001310
4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 161264557
methyl 2-[[5-(3-chlorophenyl)-6-deuterio-3-hydroxypyridine-2-carbonyl]amino]acetate
CID 142369403
methyl 2-[[3-hydroxy-5-(3-phenoxyphenyl)pyridine-2-carbonyl]amino]acetate
CID 163253667
methyl 3-hydroxy-5-phenylpyridine-2-carboxylate
CID 16681140
methyl 6-[4-(3-chlorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoate
CID 11742392

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate (CID 159402109) is methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate is COC(=O)C(C)(C)CC(=O)c1ncc(-c2cccc(Cl)c2)cc1O.COC(=O)C(C)(C)CC(=O)c1ncc(OS(C)(=O)=O)cc1O.
What is the InChIKey of methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate?
The InChIKey is LNLXDLQHIDMLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4.C13H17NO7S/c1-18(2,17(23)24-3)9-15(22)16-14(21)8-12(10-20-16)11-5-4-6-13(19)7-11;1-13(2,12(17)20-3)6-10(16)11-9(15)5-8(7-14-11)21-22(4,18)19/h4-8,10,21H,9H2,1-3H3;5,7,15H,6H2,1-4H3.
What are the key properties of methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate?
methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate has a molecular weight of 679.14 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-2,2-dimethyl-4-oxobutanoate;methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 159402109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).