3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one

C18H20FNO2 — CID 123409375

IUPAC3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one
SMILESC=Cc1cc(-c2cc(F)c[nH]c2=O)cc(C(C)(C)C)c1OC
InChIInChI=1S/C18H20FNO2/c1-6-11-7-12(14-9-13(19)10-20-17(14)21)8-15(16(11)22-5)18(2,3)4/h6-10H,1H2,2-5H3,(H,20,21)
InChIKeyOTRQYPVNVKZXLL-UHFFFAOYSA-N
MW301.36 g/mol
LogP4.13
Rot. Bonds3

About 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one

3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one (PubChem CID 123409375) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one
PubChem CID123409375
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one
SMILESC=Cc1cc(-c2cc(F)c[nH]c2=O)cc(C(C)(C)C)c1OC
InChIInChI=1S/C18H20FNO2/c1-6-11-7-12(14-9-13(19)10-20-17(14)21)8-15(16(11)22-5)18(2,3)4/h6-10H,1H2,2-5H3,(H,20,21)
InChIKeyOTRQYPVNVKZXLL-UHFFFAOYSA-N
XLogP4.13
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one?
The IUPAC name of 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one (CID 123409375) is 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one.
What is the SMILES notation for 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one?
The canonical SMILES for 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one is C=Cc1cc(-c2cc(F)c[nH]c2=O)cc(C(C)(C)C)c1OC.
What is the InChIKey of 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one?
The InChIKey is OTRQYPVNVKZXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-6-11-7-12(14-9-13(19)10-20-17(14)21)8-15(16(11)22-5)18(2,3)4/h6-10H,1H2,2-5H3,(H,20,21).
What are the key properties of 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one?
3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one has a molecular weight of 301.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-5-ethenyl-4-methoxyphenyl)-5-fluoro-1H-pyridin-2-one is sourced from PubChem (CID 123409375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).