1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one

C24H20FNO4S — CID 161232513

IUPAC1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one
SMILESCS(=O)(=O)c1ccc(CC(C(=O)Cc2nc3ccccc3o2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO4S/c1-31(28,29)19-12-6-16(7-13-19)14-20(17-8-10-18(25)11-9-17)22(27)15-24-26-21-4-2-3-5-23(21)30-24/h2-13,20H,14-15H2,1H3
InChIKeyUYYBYKKWMNBLDJ-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.51
Rot. Bonds7

About 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one

1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one (PubChem CID 161232513) has the molecular formula C24H20FNO4S and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one
PubChem CID161232513
Molecular FormulaC24H20FNO4S
Molecular Weight437.49 g/mol
Exact Mass437.11
IUPAC Name1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one
SMILESCS(=O)(=O)c1ccc(CC(C(=O)Cc2nc3ccccc3o2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FNO4S/c1-31(28,29)19-12-6-16(7-13-19)14-20(17-8-10-18(25)11-9-17)22(27)15-24-26-21-4-2-3-5-23(21)30-24/h2-13,20H,14-15H2,1H3
InChIKeyUYYBYKKWMNBLDJ-UHFFFAOYSA-N
XLogP4.51
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one (CID 161232513) is 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one is CS(=O)(=O)c1ccc(CC(C(=O)Cc2nc3ccccc3o2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one?
The InChIKey is UYYBYKKWMNBLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO4S/c1-31(28,29)19-12-6-16(7-13-19)14-20(17-8-10-18(25)11-9-17)22(27)15-24-26-21-4-2-3-5-23(21)30-24/h2-13,20H,14-15H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one?
1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one has a molecular weight of 437.49 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 161232513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).