2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole

C20H22FNO3S — CID 58661840

IUPAC2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)C1=NC(c2ccc(F)cc2)C(c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C20H22FNO3S/c1-20(2,3)19-22-17(13-5-9-15(21)10-6-13)18(25-19)14-7-11-16(12-8-14)26(4,23)24/h5-12,17-18H,1-4H3
InChIKeyCULMKPDVCVRXAK-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.49
Rot. Bonds3

About 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole

2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 58661840) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID58661840
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)C1=NC(c2ccc(F)cc2)C(c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C20H22FNO3S/c1-20(2,3)19-22-17(13-5-9-15(21)10-6-13)18(25-19)14-7-11-16(12-8-14)26(4,23)24/h5-12,17-18H,1-4H3
InChIKeyCULMKPDVCVRXAK-UHFFFAOYSA-N
XLogP4.49
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (CID 58661840) is 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is CC(C)(C)C1=NC(c2ccc(F)cc2)C(c2ccc(S(C)(=O)=O)cc2)O1.
What is the InChIKey of 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is CULMKPDVCVRXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-20(2,3)19-22-17(13-5-9-15(21)10-6-13)18(25-19)14-7-11-16(12-8-14)26(4,23)24/h5-12,17-18H,1-4H3.
What are the key properties of 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 375.47 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 58661840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).