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

C38H40ClN3O18S2 — CID 162006009

IUPACmethyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate)
SMILESCOC(=O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1O.COC(=O)CCC(=O)c1ncc(OS(C)(=O)=O)cc1O.COC(=O)CCC(=O)c1ncc(OS(C)(=O)=O)cc1O
InChIInChI=1S/C16H14ClNO4.2C11H13NO7S/c1-22-15(21)6-5-13(19)16-14(20)8-11(9-18-16)10-3-2-4-12(17)7-10;2*1-18-10(15)4-3-8(13)11-9(14)5-7(6-12-11)19-20(2,16)17/h2-4,7-9,20H,5-6H2,1H3;2*5-6,14H,3-4H2,1-2H3
InChIKeyYSVPEYADQTWEOA-UHFFFAOYSA-N
MW926.33 g/mol
LogP3.77
Rot. Bonds17

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

methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate) (PubChem CID 162006009) has the molecular formula C38H40ClN3O18S2 and a molecular weight of 926.33 g/mol. Its IUPAC name is methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate).

Molecular Properties

Compound Namemethyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate)
PubChem CID162006009
Molecular FormulaC38H40ClN3O18S2
Molecular Weight926.33 g/mol
Exact Mass925.14
IUPAC Namemethyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate)
SMILESCOC(=O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1O.COC(=O)CCC(=O)c1ncc(OS(C)(=O)=O)cc1O.COC(=O)CCC(=O)c1ncc(OS(C)(=O)=O)cc1O
InChIInChI=1S/C16H14ClNO4.2C11H13NO7S/c1-22-15(21)6-5-13(19)16-14(20)8-11(9-18-16)10-3-2-4-12(17)7-10;2*1-18-10(15)4-3-8(13)11-9(14)5-7(6-12-11)19-20(2,16)17/h2-4,7-9,20H,5-6H2,1H3;2*5-6,14H,3-4H2,1-2H3
InChIKeyYSVPEYADQTWEOA-UHFFFAOYSA-N
XLogP3.77
TPSA316.21 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.33
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

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
methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
CID 165046778
1-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]pentane-1,4-dione
CID 148501489
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
ethyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 157404899
4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,2,2-trimethyl-4-oxobutanamide
CID 59637256
methyl 2-[[5-(3-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]acetate
CID 155001310
4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-N-methyl-4-oxobutanamide
CID 160943915
2-[[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetyl iodide
CID 118085737
5-(3-chlorophenyl)-3-hydroxypyridine-2-carboxylic acid;methylurea
CID 67212196
methyl 2-[[5-(3-chlorophenyl)-6-deuterio-3-hydroxypyridine-2-carbonyl]amino]acetate
CID 142369403
4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanamide
CID 158403612

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate)?
The IUPAC name of methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate) (CID 162006009) is methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate).
What is the SMILES notation for methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate)?
The canonical SMILES for methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate) is COC(=O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1O.COC(=O)CCC(=O)c1ncc(OS(C)(=O)=O)cc1O.COC(=O)CCC(=O)c1ncc(OS(C)(=O)=O)cc1O.
What is the InChIKey of methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate)?
The InChIKey is YSVPEYADQTWEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4.2C11H13NO7S/c1-22-15(21)6-5-13(19)16-14(20)8-11(9-18-16)10-3-2-4-12(17)7-10;2*1-18-10(15)4-3-8(13)11-9(14)5-7(6-12-11)19-20(2,16)17/h2-4,7-9,20H,5-6H2,1H3;2*5-6,14H,3-4H2,1-2H3.
What are the key properties of methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate)?
methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate) has a molecular weight of 926.33 g/mol, XLogP of 3.77, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate) is sourced from PubChem (CID 162006009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).