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

C27H30FNO5S — CID 23217897

IUPAC[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate
SMILESCCCCOC(C)(CC)C(=O)Oc1cnc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H30FNO5S/c1-5-7-16-33-27(3,6-2)26(30)34-22-17-24(19-10-14-23(15-11-19)35(4,31)32)25(29-18-22)20-8-12-21(28)13-9-20/h8-15,17-18H,5-7,16H2,1-4H3
InChIKeyZVLPPBWTNBSHCZ-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.85
Rot. Bonds10

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

[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate (PubChem CID 23217897) has the molecular formula C27H30FNO5S and a molecular weight of 499.60 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate
PubChem CID23217897
Molecular FormulaC27H30FNO5S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate
SMILESCCCCOC(C)(CC)C(=O)Oc1cnc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H30FNO5S/c1-5-7-16-33-27(3,6-2)26(30)34-22-17-24(19-10-14-23(15-11-19)35(4,31)32)25(29-18-22)20-8-12-21(28)13-9-20/h8-15,17-18H,5-7,16H2,1-4H3
InChIKeyZVLPPBWTNBSHCZ-UHFFFAOYSA-N
XLogP5.85
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.85
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-methylbutanoate?
The IUPAC name of [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate (CID 23217897) is [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate.
What is the SMILES notation for [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate?
The canonical SMILES for [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate is CCCCOC(C)(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-methylbutanoate?
The InChIKey is ZVLPPBWTNBSHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5S/c1-5-7-16-33-27(3,6-2)26(30)34-22-17-24(19-10-14-23(15-11-19)35(4,31)32)25(29-18-22)20-8-12-21(28)13-9-20/h8-15,17-18H,5-7,16H2,1-4H3.
What are the key properties of [6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate?
[6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl] 2-butoxy-2-methylbutanoate has a molecular weight of 499.60 g/mol, XLogP of 5.85, 10 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-methylbutanoate is sourced from PubChem (CID 23217897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).