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

C18H14ClF4NO3 — CID 139797616

IUPAC3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCCC(O)c1cc2c(-c3ccc(C(F)(F)F)n(C)c3=O)c(F)cc(Cl)c2o1
InChIInChI=1S/C18H14ClF4NO3/c1-3-12(25)13-6-9-15(11(20)7-10(19)16(9)27-13)8-4-5-14(18(21,22)23)24(2)17(8)26/h4-7,12,25H,3H2,1-2H3
InChIKeyGWMSKHBTKJUKMF-UHFFFAOYSA-N
MW403.76 g/mol
LogP5.05
Rot. Bonds3

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

3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (PubChem CID 139797616) has the molecular formula C18H14ClF4NO3 and a molecular weight of 403.76 g/mol. Its IUPAC name is 3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
PubChem CID139797616
Molecular FormulaC18H14ClF4NO3
Molecular Weight403.76 g/mol
Exact Mass403.06
IUPAC Name3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCCC(O)c1cc2c(-c3ccc(C(F)(F)F)n(C)c3=O)c(F)cc(Cl)c2o1
InChIInChI=1S/C18H14ClF4NO3/c1-3-12(25)13-6-9-15(11(20)7-10(19)16(9)27-13)8-4-5-14(18(21,22)23)24(2)17(8)26/h4-7,12,25H,3H2,1-2H3
InChIKeyGWMSKHBTKJUKMF-UHFFFAOYSA-N
XLogP5.05
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.76
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
CID 15457082
3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
CID 18408348
3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
CID 139797622
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
1-(4,7-dichloro-1-benzofuran-2-yl)propan-1-ol
CID 65440506
3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid
CID 21252168
1-(7-chloro-4-methyl-1-benzofuran-2-yl)propan-1-ol
CID 65439178
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one
CID 18408322
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one
CID 139797627
7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 18408328
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propan-1-ol
CID 62633836

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (CID 139797616) is 3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is CCC(O)c1cc2c(-c3ccc(C(F)(F)F)n(C)c3=O)c(F)cc(Cl)c2o1.
What is the InChIKey of 3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is GWMSKHBTKJUKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4NO3/c1-3-12(25)13-6-9-15(11(20)7-10(19)16(9)27-13)8-4-5-14(18(21,22)23)24(2)17(8)26/h4-7,12,25H,3H2,1-2H3.
What are the key properties of 3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 403.76 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 139797616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).