3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one

C21H20F3NO3 — CID 57392771

IUPAC3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESCc1c(COc2cccc(OCCCC(F)(F)F)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H20F3NO3/c1-14-19(25-18-9-3-2-8-17(18)20(14)26)13-28-16-7-4-6-15(12-16)27-11-5-10-21(22,23)24/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,25,26)
InChIKeyUACHJHSWWVDLLI-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.14
Rot. Bonds7

About 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one

3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one (PubChem CID 57392771) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one
PubChem CID57392771
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESCc1c(COc2cccc(OCCCC(F)(F)F)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H20F3NO3/c1-14-19(25-18-9-3-2-8-17(18)20(14)26)13-28-16-7-4-6-15(12-16)27-11-5-10-21(22,23)24/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,25,26)
InChIKeyUACHJHSWWVDLLI-UHFFFAOYSA-N
XLogP5.14
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one (CID 57392771) is 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one is Cc1c(COc2cccc(OCCCC(F)(F)F)c2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one?
The InChIKey is UACHJHSWWVDLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-14-19(25-18-9-3-2-8-17(18)20(14)26)13-28-16-7-4-6-15(12-16)27-11-5-10-21(22,23)24/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,25,26).
What are the key properties of 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one?
3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one has a molecular weight of 391.39 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 57392771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).