1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

C24H24F3NO4 — CID 90731798

IUPAC1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCCCC(O)COc1ccc(-n2ccc(-c3ccc(C(F)(F)F)cc3)cc2=O)cc1OC
InChIInChI=1S/C24H24F3NO4/c1-3-4-20(29)15-32-21-10-9-19(14-22(21)31-2)28-12-11-17(13-23(28)30)16-5-7-18(8-6-16)24(25,26)27/h5-14,20,29H,3-4,15H2,1-2H3
InChIKeyKLHHXFPURNYYHG-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.07
Rot. Bonds8

About 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 90731798) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID90731798
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCCCC(O)COc1ccc(-n2ccc(-c3ccc(C(F)(F)F)cc3)cc2=O)cc1OC
InChIInChI=1S/C24H24F3NO4/c1-3-4-20(29)15-32-21-10-9-19(14-22(21)31-2)28-12-11-17(13-23(28)30)16-5-7-18(8-6-16)24(25,26)27/h5-14,20,29H,3-4,15H2,1-2H3
InChIKeyKLHHXFPURNYYHG-UHFFFAOYSA-N
XLogP5.07
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 90731798) is 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is CCCC(O)COc1ccc(-n2ccc(-c3ccc(C(F)(F)F)cc3)cc2=O)cc1OC.
What is the InChIKey of 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is KLHHXFPURNYYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-3-4-20(29)15-32-21-10-9-19(14-22(21)31-2)28-12-11-17(13-23(28)30)16-5-7-18(8-6-16)24(25,26)27/h5-14,20,29H,3-4,15H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 447.45 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypentoxy)-3-methoxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 90731798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).