2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole

C24H20FNO3S — CID 67642894

IUPAC2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCc1c(-c2cnc(Cc3ccccc3)o2)ccc(-c2ccc(S(C)(=O)=O)cc2)c1F
InChIInChI=1S/C24H20FNO3S/c1-16-20(22-15-26-23(29-22)14-17-6-4-3-5-7-17)12-13-21(24(16)25)18-8-10-19(11-9-18)30(2,27)28/h3-13,15H,14H2,1-2H3
InChIKeyCMKHJKQDUGIEKO-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.45
Rot. Bonds5

About 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole

2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (PubChem CID 67642894) has the molecular formula C24H20FNO3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
PubChem CID67642894
Molecular FormulaC24H20FNO3S
Molecular Weight421.49 g/mol
Exact Mass421.11
IUPAC Name2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCc1c(-c2cnc(Cc3ccccc3)o2)ccc(-c2ccc(S(C)(=O)=O)cc2)c1F
InChIInChI=1S/C24H20FNO3S/c1-16-20(22-15-26-23(29-22)14-17-6-4-3-5-7-17)12-13-21(24(16)25)18-8-10-19(11-9-18)30(2,27)28/h3-13,15H,14H2,1-2H3
InChIKeyCMKHJKQDUGIEKO-UHFFFAOYSA-N
XLogP5.45
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (CID 67642894) is 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is Cc1c(-c2cnc(Cc3ccccc3)o2)ccc(-c2ccc(S(C)(=O)=O)cc2)c1F.
What is the InChIKey of 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The InChIKey is CMKHJKQDUGIEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO3S/c1-16-20(22-15-26-23(29-22)14-17-6-4-3-5-7-17)12-13-21(24(16)25)18-8-10-19(11-9-18)30(2,27)28/h3-13,15H,14H2,1-2H3.
What are the key properties of 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole has a molecular weight of 421.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[3-fluoro-2-methyl-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 67642894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).