5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid

C28H32FNO5S — CID 54169082

IUPAC5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid
SMILESCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)CCCC(=O)O
InChIInChI=1S/C28H32FNO5S/c1-4-5-17-35-28-24(19(2)7-6-8-26(31)32)18-25(20-11-15-23(16-12-20)36(3,33)34)27(30-28)21-9-13-22(29)14-10-21/h9-16,18-19H,4-8,17H2,1-3H3,(H,31,32)
InChIKeyOTTBOTRIZIOGMB-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.50
Rot. Bonds12

About 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid

5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid (PubChem CID 54169082) has the molecular formula C28H32FNO5S and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid.

Molecular Properties

Compound Name5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid
PubChem CID54169082
Molecular FormulaC28H32FNO5S
Molecular Weight513.63 g/mol
Exact Mass513.20
IUPAC Name5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid
SMILESCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)CCCC(=O)O
InChIInChI=1S/C28H32FNO5S/c1-4-5-17-35-28-24(19(2)7-6-8-26(31)32)18-25(20-11-15-23(16-12-20)36(3,33)34)27(30-28)21-9-13-22(29)14-10-21/h9-16,18-19H,4-8,17H2,1-3H3,(H,31,32)
InChIKeyOTTBOTRIZIOGMB-UHFFFAOYSA-N
XLogP6.50
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 54320050
[2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate
CID 57112134
[2-butoxy-6-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol
CID 70273669
5-(4-methylsulfonylphenyl)hexanoic acid
CID 112514130
6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pent-2-en-3-yloxypyridine-3-carbonitrile
CID 70273625
ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 143049750
1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164613001
3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 70246798
3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoic acid
CID 11949393
2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine
CID 45267733
5-(5-fluoro-2-methoxyphenyl)hexanoic acid
CID 112512385
1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164623216

Frequently Asked Questions

What is the IUPAC name of 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid?
The IUPAC name of 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid (CID 54169082) is 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid.
What is the SMILES notation for 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid?
The canonical SMILES for 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid is CCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)CCCC(=O)O.
What is the InChIKey of 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid?
The InChIKey is OTTBOTRIZIOGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO5S/c1-4-5-17-35-28-24(19(2)7-6-8-26(31)32)18-25(20-11-15-23(16-12-20)36(3,33)34)27(30-28)21-9-13-22(29)14-10-21/h9-16,18-19H,4-8,17H2,1-3H3,(H,31,32).
What are the key properties of 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid?
5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid has a molecular weight of 513.63 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid is sourced from PubChem (CID 54169082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).