1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol

C23H33NO7S — CID 164628274

IUPAC1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1COCCO
InChIInChI=1S/C23H33NO7S/c1-5-6-12-30-21-18(15-29-13-11-25)14-20(22(24-21)31-16-23(2,3)26)17-7-9-19(10-8-17)32(4,27)28/h7-10,14,25-26H,5-6,11-13,15-16H2,1-4H3
InChIKeyUGFOYCNEYFSHGF-UHFFFAOYSA-N
MW467.58 g/mol
LogP2.99
Rot. Bonds13

About 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol

1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol (PubChem CID 164628274) has the molecular formula C23H33NO7S and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
PubChem CID164628274
Molecular FormulaC23H33NO7S
Molecular Weight467.58 g/mol
Exact Mass467.20
IUPAC Name1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1COCCO
InChIInChI=1S/C23H33NO7S/c1-5-6-12-30-21-18(15-29-13-11-25)14-20(22(24-21)31-16-23(2,3)26)17-7-9-19(10-8-17)32(4,27)28/h7-10,14,25-26H,5-6,11-13,15-16H2,1-4H3
InChIKeyUGFOYCNEYFSHGF-UHFFFAOYSA-N
XLogP2.99
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol (CID 164628274) is 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol is CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1COCCO.
What is the InChIKey of 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The InChIKey is UGFOYCNEYFSHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO7S/c1-5-6-12-30-21-18(15-29-13-11-25)14-20(22(24-21)31-16-23(2,3)26)17-7-9-19(10-8-17)32(4,27)28/h7-10,14,25-26H,5-6,11-13,15-16H2,1-4H3.
What are the key properties of 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol has a molecular weight of 467.58 g/mol, XLogP of 2.99, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 164628274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).