4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one

C25H22FNO4S — CID 159728289

IUPAC4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCc1ccc2nc(CC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)oc2c1
InChIInChI=1S/C25H22FNO4S/c1-16-3-12-22-24(13-16)31-25(27-22)15-23(28)21(14-17-4-8-19(26)9-5-17)18-6-10-20(11-7-18)32(2,29)30/h3-13,21H,14-15H2,1-2H3
InChIKeyNAXHIDPNQJYDEH-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.82
Rot. Bonds7

About 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one

4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one (PubChem CID 159728289) has the molecular formula C25H22FNO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one
PubChem CID159728289
Molecular FormulaC25H22FNO4S
Molecular Weight451.52 g/mol
Exact Mass451.13
IUPAC Name4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCc1ccc2nc(CC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)oc2c1
InChIInChI=1S/C25H22FNO4S/c1-16-3-12-22-24(13-16)31-25(27-22)15-23(28)21(14-17-4-8-19(26)9-5-17)18-6-10-20(11-7-18)32(2,29)30/h3-13,21H,14-15H2,1-2H3
InChIKeyNAXHIDPNQJYDEH-UHFFFAOYSA-N
XLogP4.82
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one?
The IUPAC name of 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one (CID 159728289) is 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one is Cc1ccc2nc(CC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)oc2c1.
What is the InChIKey of 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one?
The InChIKey is NAXHIDPNQJYDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4S/c1-16-3-12-22-24(13-16)31-25(27-22)15-23(28)21(14-17-4-8-19(26)9-5-17)18-6-10-20(11-7-18)32(2,29)30/h3-13,21H,14-15H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one?
4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one has a molecular weight of 451.52 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-(6-methyl-1,3-benzoxazol-2-yl)-3-(4-methylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 159728289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).