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

C23H33NO6S — CID 164613001

IUPAC1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)(C)O
InChIInChI=1S/C23H33NO6S/c1-7-8-13-29-21-19(23(4,5)26)14-18(20(24-21)30-15-22(2,3)25)16-9-11-17(12-10-16)31(6,27)28/h9-12,14,25-26H,7-8,13,15H2,1-6H3
InChIKeyHNIQOHAENJOHFC-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.71
Rot. Bonds10

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

1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol (PubChem CID 164613001) has the molecular formula C23H33NO6S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
PubChem CID164613001
Molecular FormulaC23H33NO6S
Molecular Weight451.59 g/mol
Exact Mass451.20
IUPAC Name1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)(C)O
InChIInChI=1S/C23H33NO6S/c1-7-8-13-29-21-19(23(4,5)26)14-18(20(24-21)30-15-22(2,3)25)16-9-11-17(12-10-16)31(6,27)28/h9-12,14,25-26H,7-8,13,15H2,1-6H3
InChIKeyHNIQOHAENJOHFC-UHFFFAOYSA-N
XLogP3.71
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol with MolForge

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Related Compounds

1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164623216
[2-butoxy-6-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol
CID 70273669
1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 54320050
5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid
CID 54169082
O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate
CID 18797540
2-methyl-1-(3-methylsulfonylphenoxy)propan-2-ol
CID 60878036
5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 171691982
4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole
CID 22998175
4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide
CID 23218036
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol
CID 64807315
sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide
CID 157084592

Frequently Asked Questions

What is the IUPAC name of 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol (CID 164613001) is 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol is CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)(C)O.
What is the InChIKey of 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The InChIKey is HNIQOHAENJOHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO6S/c1-7-8-13-29-21-19(23(4,5)26)14-18(20(24-21)30-15-22(2,3)25)16-9-11-17(12-10-16)31(6,27)28/h9-12,14,25-26H,7-8,13,15H2,1-6H3.
What are the key properties of 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol has a molecular weight of 451.59 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 164613001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).