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

C25H22FNO4S — CID 157151657

IUPAC1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one
SMILESCc1cc(S(C)(=O)=O)ccc1C(Cc1ccc(F)cc1)C(=O)Cc1nc2ccccc2o1
InChIInChI=1S/C25H22FNO4S/c1-16-13-19(32(2,29)30)11-12-20(16)21(14-17-7-9-18(26)10-8-17)23(28)15-25-27-22-5-3-4-6-24(22)31-25/h3-13,21H,14-15H2,1-2H3
InChIKeyALIAHBABBVHDQA-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.82
Rot. Bonds7

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

1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one (PubChem CID 157151657) has the molecular formula C25H22FNO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one
PubChem CID157151657
Molecular FormulaC25H22FNO4S
Molecular Weight451.52 g/mol
Exact Mass451.13
IUPAC Name1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one
SMILESCc1cc(S(C)(=O)=O)ccc1C(Cc1ccc(F)cc1)C(=O)Cc1nc2ccccc2o1
InChIInChI=1S/C25H22FNO4S/c1-16-13-19(32(2,29)30)11-12-20(16)21(14-17-7-9-18(26)10-8-17)23(28)15-25-27-22-5-3-4-6-24(22)31-25/h3-13,21H,14-15H2,1-2H3
InChIKeyALIAHBABBVHDQA-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

Analyze 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Ethylsulfonyl)-2-(2-naphthalenyl)benzoxazole
CID 25109292
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 9967345
N-(4-(benzo[d]oxazol-2-yl)phenyl)-2-(methylsulfonyl)benzamide
CID 7267030
N-(2-methyl-1,3-benzoxazol-5-yl)-3-methylsulfonylbenzamide
CID 9268906
(1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol
CID 155554879
2-[2-(Naphthalene-2-sulfonyl)-ethyl]-benzooxazole
CID 773549
5-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 18701559
4-Cyclohexyl-5-(4-methanesulfonyl-phenyl)-2-phenyl-oxazole
CID 22624559
2-(2,3-dihydro-1H-inden-5-yl)-5-ethylsulfonyl-1,3-benzoxazole
CID 25211317
(E)-3-[4-(1-Benzoxazol-2-yl-1-methyl-ethyl)-benzenesulfonyl]-acrylonitrile
CID 60171237
(E)-3-[4-[2-(5-methyl-1,3-benzoxazol-2-yl)propan-2-yl]phenyl]sulfonylprop-2-enenitrile
CID 60172844
N-[2-(2-Methylphenyl)-1,3-benzoxazol-5-YL]-2-[(4-methylphenyl)sulfanyl]acetamide
CID 16015838

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one (CID 157151657) is 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one is Cc1cc(S(C)(=O)=O)ccc1C(Cc1ccc(F)cc1)C(=O)Cc1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one?
The InChIKey is ALIAHBABBVHDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4S/c1-16-13-19(32(2,29)30)11-12-20(16)21(14-17-7-9-18(26)10-8-17)23(28)15-25-27-22-5-3-4-6-24(22)31-25/h3-13,21H,14-15H2,1-2H3.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one?
1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-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 1-(1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(2-methyl-4-methylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 157151657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).