4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole

C24H20FNO3S — CID 57089939

IUPAC4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2ocnc2CC(c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO3S/c1-30(27,28)21-13-9-19(10-14-21)24-23(26-16-29-24)15-22(17-5-3-2-4-6-17)18-7-11-20(25)12-8-18/h2-14,16,22H,15H2,1H3
InChIKeyMDQLLIRNMJXBKQ-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.26
Rot. Bonds6

About 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole

4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 57089939) has the molecular formula C24H20FNO3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID57089939
Molecular FormulaC24H20FNO3S
Molecular Weight421.49 g/mol
Exact Mass421.11
IUPAC Name4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2ocnc2CC(c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO3S/c1-30(27,28)21-13-9-19(10-14-21)24-23(26-16-29-24)15-22(17-5-3-2-4-6-17)18-7-11-20(25)12-8-18/h2-14,16,22H,15H2,1H3
InChIKeyMDQLLIRNMJXBKQ-UHFFFAOYSA-N
XLogP5.26
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole (CID 57089939) is 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole is CS(=O)(=O)c1ccc(-c2ocnc2CC(c2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is MDQLLIRNMJXBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO3S/c1-30(27,28)21-13-9-19(10-14-21)24-23(26-16-29-24)15-22(17-5-3-2-4-6-17)18-7-11-20(25)12-8-18/h2-14,16,22H,15H2,1H3.
What are the key properties of 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole?
4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 421.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-2-phenylethyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 57089939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).