4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole

C29H28FNO6S — CID 12986125

IUPAC4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCOC1(c2cccc(OCc3nc(-c4ccc(F)cc4)c(-c4ccc(S(C)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C29H28FNO6S/c1-34-29(14-16-35-17-15-29)22-4-3-5-24(18-22)36-19-26-31-27(20-6-10-23(30)11-7-20)28(37-26)21-8-12-25(13-9-21)38(2,32)33/h3-13,18H,14-17,19H2,1-2H3
InChIKeyCADBAKFEZVSXRV-UHFFFAOYSA-N
MW537.61 g/mol
LogP5.78
Rot. Bonds8

About 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole

4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 12986125) has the molecular formula C29H28FNO6S and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID12986125
Molecular FormulaC29H28FNO6S
Molecular Weight537.61 g/mol
Exact Mass537.16
IUPAC Name4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCOC1(c2cccc(OCc3nc(-c4ccc(F)cc4)c(-c4ccc(S(C)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C29H28FNO6S/c1-34-29(14-16-35-17-15-29)22-4-3-5-24(18-22)36-19-26-31-27(20-6-10-23(30)11-7-20)28(37-26)21-8-12-25(13-9-21)38(2,32)33/h3-13,18H,14-17,19H2,1-2H3
InChIKeyCADBAKFEZVSXRV-UHFFFAOYSA-N
XLogP5.78
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole (CID 12986125) is 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole is COC1(c2cccc(OCc3nc(-c4ccc(F)cc4)c(-c4ccc(S(C)(=O)=O)cc4)o3)c2)CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is CADBAKFEZVSXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO6S/c1-34-29(14-16-35-17-15-29)22-4-3-5-24(18-22)36-19-26-31-27(20-6-10-23(30)11-7-20)28(37-26)21-8-12-25(13-9-21)38(2,32)33/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole?
4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 537.61 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[[3-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 12986125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).