1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one

C24H24F3NO4 — CID 58580203

IUPAC1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(-c3cccc(OC(F)(F)F)c3)cc2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C24H24F3NO4/c1-23(2,3)15-31-20-9-8-18(14-21(20)30-4)28-11-10-17(13-22(28)29)16-6-5-7-19(12-16)32-24(25,26)27/h5-14H,15H2,1-4H3
InChIKeyAGBSAXSHVKKQQB-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.84
Rot. Bonds6

About 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one (PubChem CID 58580203) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one
PubChem CID58580203
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(-c3cccc(OC(F)(F)F)c3)cc2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C24H24F3NO4/c1-23(2,3)15-31-20-9-8-18(14-21(20)30-4)28-11-10-17(13-22(28)29)16-6-5-7-19(12-16)32-24(25,26)27/h5-14H,15H2,1-4H3
InChIKeyAGBSAXSHVKKQQB-UHFFFAOYSA-N
XLogP5.84
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one?
The IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one (CID 58580203) is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one is COc1cc(-n2ccc(-c3cccc(OC(F)(F)F)c3)cc2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one?
The InChIKey is AGBSAXSHVKKQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-23(2,3)15-31-20-9-8-18(14-21(20)30-4)28-11-10-17(13-22(28)29)16-6-5-7-19(12-16)32-24(25,26)27/h5-14H,15H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one?
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one has a molecular weight of 447.45 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 58580203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).