5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid

C19H21NO8S — CID 135331436

IUPAC5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid
SMILESCOc1ccc(CCc2nc(CCS(C)(=O)=O)c(O)c(C(=O)O)c2C(=O)O)cc1
InChIInChI=1S/C19H21NO8S/c1-28-12-6-3-11(4-7-12)5-8-13-15(18(22)23)16(19(24)25)17(21)14(20-13)9-10-29(2,26)27/h3-4,6-7,21H,5,8-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJFYGFNBSQMKNIX-UHFFFAOYSA-N
MW423.44 g/mol
LogP1.56
Rot. Bonds9

About 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid

5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid (PubChem CID 135331436) has the molecular formula C19H21NO8S and a molecular weight of 423.44 g/mol. Its IUPAC name is 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid
PubChem CID135331436
Molecular FormulaC19H21NO8S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid
SMILESCOc1ccc(CCc2nc(CCS(C)(=O)=O)c(O)c(C(=O)O)c2C(=O)O)cc1
InChIInChI=1S/C19H21NO8S/c1-28-12-6-3-11(4-7-12)5-8-13-15(18(22)23)16(19(24)25)17(21)14(20-13)9-10-29(2,26)27/h3-4,6-7,21H,5,8-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJFYGFNBSQMKNIX-UHFFFAOYSA-N
XLogP1.56
TPSA151.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-hydroxy-3-methoxycarbonyl-2-[2-(4-methoxyphenyl)ethyl]-6-methylpyridine-4-carboxylic acid
CID 71252696
5-hydroxy-2-[4-(4-methoxyphenyl)-2,2-dimethylbutyl]-6-phenylpyridine-3,4-dicarboxylic acid
CID 175920758
5-hydroxy-3-methoxycarbonyl-2-[2-(4-methoxycarbonylphenyl)ethyl]-6-methylpyridine-4-carboxylic acid
CID 71253118
6-butyl-5-hydroxy-2-(4-methoxyphenyl)pyridine-3,4-dicarboxylic acid
CID 175431890
1-(4-methoxyphenyl)-5-methylsulfonylpentan-2-one
CID 63192392
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
N-[3-(4-methoxyphenyl)propyl]-3-methylsulfonylpropanamide
CID 110627872
methyl 3,4-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-methylbenzoate
CID 175431857
methyl 2,3-dihydroxy-6-[2-(4-methoxyphenyl)ethyl]benzoate
CID 100964020
4-[2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 57435133
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid?
The IUPAC name of 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid (CID 135331436) is 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid?
The canonical SMILES for 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid is COc1ccc(CCc2nc(CCS(C)(=O)=O)c(O)c(C(=O)O)c2C(=O)O)cc1.
What is the InChIKey of 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid?
The InChIKey is JFYGFNBSQMKNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8S/c1-28-12-6-3-11(4-7-12)5-8-13-15(18(22)23)16(19(24)25)17(21)14(20-13)9-10-29(2,26)27/h3-4,6-7,21H,5,8-10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid?
5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid has a molecular weight of 423.44 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-(2-methylsulfonylethyl)pyridine-3,4-dicarboxylic acid is sourced from PubChem (CID 135331436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).