3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole

C17H11Cl2F2NO3S — CID 22745398

IUPAC3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2ccc(Cl)c(Cl)c2)c1-c1cc(F)c(S(C)(=O)=O)cc1F
InChIInChI=1S/C17H11Cl2F2NO3S/c1-8-16(10-6-14(21)15(7-13(10)20)26(2,23)24)17(22-25-8)9-3-4-11(18)12(19)5-9/h3-7H,1-2H3
InChIKeyVKGSXMPFWDLKJV-UHFFFAOYSA-N
MW418.25 g/mol
LogP5.31
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole

3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole (PubChem CID 22745398) has the molecular formula C17H11Cl2F2NO3S and a molecular weight of 418.25 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
PubChem CID22745398
Molecular FormulaC17H11Cl2F2NO3S
Molecular Weight418.25 g/mol
Exact Mass416.98
IUPAC Name3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2ccc(Cl)c(Cl)c2)c1-c1cc(F)c(S(C)(=O)=O)cc1F
InChIInChI=1S/C17H11Cl2F2NO3S/c1-8-16(10-6-14(21)15(7-13(10)20)26(2,23)24)17(22-25-8)9-3-4-11(18)12(19)5-9/h3-7H,1-2H3
InChIKeyVKGSXMPFWDLKJV-UHFFFAOYSA-N
XLogP5.31
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.25
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole (CID 22745398) is 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole is Cc1onc(-c2ccc(Cl)c(Cl)c2)c1-c1cc(F)c(S(C)(=O)=O)cc1F.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The InChIKey is VKGSXMPFWDLKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F2NO3S/c1-8-16(10-6-14(21)15(7-13(10)20)26(2,23)24)17(22-25-8)9-3-4-11(18)12(19)5-9/h3-7H,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole has a molecular weight of 418.25 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 22745398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).