1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one

C26H24FNO4S — CID 160695955

IUPAC1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCc1cc(C)c2oc(CC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C26H24FNO4S/c1-16-12-17(2)26-23(13-16)28-25(32-26)15-24(29)22(14-18-4-8-20(27)9-5-18)19-6-10-21(11-7-19)33(3,30)31/h4-13,22H,14-15H2,1-3H3
InChIKeyRPZQVHXFURHGTH-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.13
Rot. Bonds7

About 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one

1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one (PubChem CID 160695955) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
PubChem CID160695955
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Name1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCc1cc(C)c2oc(CC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C26H24FNO4S/c1-16-12-17(2)26-23(13-16)28-25(32-26)15-24(29)22(14-18-4-8-20(27)9-5-18)19-6-10-21(11-7-19)33(3,30)31/h4-13,22H,14-15H2,1-3H3
InChIKeyRPZQVHXFURHGTH-UHFFFAOYSA-N
XLogP5.13
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one?
The IUPAC name of 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one (CID 160695955) is 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one.
What is the SMILES notation for 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one?
The canonical SMILES for 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one is Cc1cc(C)c2oc(CC(=O)C(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)nc2c1.
What is the InChIKey of 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one?
The InChIKey is RPZQVHXFURHGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-16-12-17(2)26-23(13-16)28-25(32-26)15-24(29)22(14-18-4-8-20(27)9-5-18)19-6-10-21(11-7-19)33(3,30)31/h4-13,22H,14-15H2,1-3H3.
What are the key properties of 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one?
1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one has a molecular weight of 465.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 160695955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).