5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole

C24H19F2NO4S — CID 67751947

IUPAC5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole
SMILESCCS(=O)(=O)c1ccc(-c2oc(COc3cccc(F)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19F2NO4S/c1-2-32(28,29)21-12-8-17(9-13-21)24-23(16-6-10-18(25)11-7-16)27-22(31-24)15-30-20-5-3-4-19(26)14-20/h3-14H,2,15H2,1H3
InChIKeyRALHQJRDDXEWDU-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.66
Rot. Bonds7

About 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole

5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole (PubChem CID 67751947) has the molecular formula C24H19F2NO4S and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole
PubChem CID67751947
Molecular FormulaC24H19F2NO4S
Molecular Weight455.48 g/mol
Exact Mass455.10
IUPAC Name5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole
SMILESCCS(=O)(=O)c1ccc(-c2oc(COc3cccc(F)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19F2NO4S/c1-2-32(28,29)21-12-8-17(9-13-21)24-23(16-6-10-18(25)11-7-16)27-22(31-24)15-30-20-5-3-4-19(26)14-20/h3-14H,2,15H2,1H3
InChIKeyRALHQJRDDXEWDU-UHFFFAOYSA-N
XLogP5.66
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole (CID 67751947) is 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole is CCS(=O)(=O)c1ccc(-c2oc(COc3cccc(F)c3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is RALHQJRDDXEWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4S/c1-2-32(28,29)21-12-8-17(9-13-21)24-23(16-6-10-18(25)11-7-16)27-22(31-24)15-30-20-5-3-4-19(26)14-20/h3-14H,2,15H2,1H3.
What are the key properties of 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole?
5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 455.48 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylphenyl)-2-[(3-fluorophenoxy)methyl]-4-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 67751947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).