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

C28H32FNO5S — CID 23217947

IUPAC[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate
SMILESCCCCOC(CC)(CC)C(=O)Oc1cnc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C28H32FNO5S/c1-5-8-17-34-28(6-2,7-3)27(31)35-23-18-25(20-11-15-24(16-12-20)36(4,32)33)26(30-19-23)21-9-13-22(29)14-10-21/h9-16,18-19H,5-8,17H2,1-4H3
InChIKeyGXALGRRLWPGVEN-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.24
Rot. Bonds11

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

[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate (PubChem CID 23217947) has the molecular formula C28H32FNO5S and a molecular weight of 513.63 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate
PubChem CID23217947
Molecular FormulaC28H32FNO5S
Molecular Weight513.63 g/mol
Exact Mass513.20
IUPAC Name[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate
SMILESCCCCOC(CC)(CC)C(=O)Oc1cnc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C28H32FNO5S/c1-5-8-17-34-28(6-2,7-3)27(31)35-23-18-25(20-11-15-24(16-12-20)36(4,32)33)26(30-19-23)21-9-13-22(29)14-10-21/h9-16,18-19H,5-8,17H2,1-4H3
InChIKeyGXALGRRLWPGVEN-UHFFFAOYSA-N
XLogP6.24
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate?
The IUPAC name of [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate (CID 23217947) is [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate.
What is the SMILES notation for [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate?
The canonical SMILES for [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate is CCCCOC(CC)(CC)C(=O)Oc1cnc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate?
The InChIKey is GXALGRRLWPGVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO5S/c1-5-8-17-34-28(6-2,7-3)27(31)35-23-18-25(20-11-15-24(16-12-20)36(4,32)33)26(30-19-23)21-9-13-22(29)14-10-21/h9-16,18-19H,5-8,17H2,1-4H3.
What are the key properties of [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate?
[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate has a molecular weight of 513.63 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-ethylbutanoate is sourced from PubChem (CID 23217947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).