4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole

C18H18FNO3S — CID 10020588

IUPAC4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole
SMILESCC1C(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C
InChIInChI=1S/C18H18FNO3S/c1-12-17(13-4-8-15(19)9-5-13)18(23-20(12)2)14-6-10-16(11-7-14)24(3,21)22/h4-12H,1-3H3
InChIKeyCARDZWUJKAFXIX-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.36
Rot. Bonds3

About 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole

4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole (PubChem CID 10020588) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole
PubChem CID10020588
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole
SMILESCC1C(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C
InChIInChI=1S/C18H18FNO3S/c1-12-17(13-4-8-15(19)9-5-13)18(23-20(12)2)14-6-10-16(11-7-14)24(3,21)22/h4-12H,1-3H3
InChIKeyCARDZWUJKAFXIX-UHFFFAOYSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole?
The IUPAC name of 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole (CID 10020588) is 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole?
The canonical SMILES for 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole is CC1C(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C.
What is the InChIKey of 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole?
The InChIKey is CARDZWUJKAFXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-12-17(13-4-8-15(19)9-5-13)18(23-20(12)2)14-6-10-16(11-7-14)24(3,21)22/h4-12H,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole?
4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole has a molecular weight of 347.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,3-dimethyl-5-(4-methylsulfonylphenyl)-3H-1,2-oxazole is sourced from PubChem (CID 10020588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).