3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

C19H16ClF4NO3S — CID 15457082

IUPAC3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCCC(c1cc2c(-c3ccc(C(F)(F)F)n(C)c3=O)c(F)cc(Cl)c2o1)S(C)=O
InChIInChI=1S/C19H16ClF4NO3S/c1-4-14(29(3)27)13-7-10-16(12(21)8-11(20)17(10)28-13)9-5-6-15(19(22,23)24)25(2)18(9)26/h5-8,14H,4H2,1-3H3
InChIKeyYYKIWYVIACIMSF-UHFFFAOYSA-N
MW449.85 g/mol
LogP5.44
Rot. Bonds4

About 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (PubChem CID 15457082) has the molecular formula C19H16ClF4NO3S and a molecular weight of 449.85 g/mol. Its IUPAC name is 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
PubChem CID15457082
Molecular FormulaC19H16ClF4NO3S
Molecular Weight449.85 g/mol
Exact Mass449.05
IUPAC Name3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCCC(c1cc2c(-c3ccc(C(F)(F)F)n(C)c3=O)c(F)cc(Cl)c2o1)S(C)=O
InChIInChI=1S/C19H16ClF4NO3S/c1-4-14(29(3)27)13-7-10-16(12(21)8-11(20)17(10)28-13)9-5-6-15(19(22,23)24)25(2)18(9)26/h5-8,14H,4H2,1-3H3
InChIKeyYYKIWYVIACIMSF-UHFFFAOYSA-N
XLogP5.44
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.85
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (CID 15457082) is 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is CCC(c1cc2c(-c3ccc(C(F)(F)F)n(C)c3=O)c(F)cc(Cl)c2o1)S(C)=O.
What is the InChIKey of 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is YYKIWYVIACIMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4NO3S/c1-4-14(29(3)27)13-7-10-16(12(21)8-11(20)17(10)28-13)9-5-6-15(19(22,23)24)25(2)18(9)26/h5-8,14H,4H2,1-3H3.
What are the key properties of 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 449.85 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 15457082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).