6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one

C24H24F3NO4 — CID 54186482

IUPAC6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one
SMILESCOC1(c2cccc(OC(C)c3ccc4[nH]c(=O)ccc4c3)c2C(F)(F)F)CCOCC1
InChIInChI=1S/C24H24F3NO4/c1-15(16-6-8-19-17(14-16)7-9-21(29)28-19)32-20-5-3-4-18(22(20)24(25,26)27)23(30-2)10-12-31-13-11-23/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)
InChIKeyPFLIZCLXXCKOLJ-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.34
Rot. Bonds5

About 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one

6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one (PubChem CID 54186482) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one
PubChem CID54186482
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one
SMILESCOC1(c2cccc(OC(C)c3ccc4[nH]c(=O)ccc4c3)c2C(F)(F)F)CCOCC1
InChIInChI=1S/C24H24F3NO4/c1-15(16-6-8-19-17(14-16)7-9-21(29)28-19)32-20-5-3-4-18(22(20)24(25,26)27)23(30-2)10-12-31-13-11-23/h3-9,14-15H,10-13H2,1-2H3,(H,28,29)
InChIKeyPFLIZCLXXCKOLJ-UHFFFAOYSA-N
XLogP5.34
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one (CID 54186482) is 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one is COC1(c2cccc(OC(C)c3ccc4[nH]c(=O)ccc4c3)c2C(F)(F)F)CCOCC1.
What is the InChIKey of 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one?
The InChIKey is PFLIZCLXXCKOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-15(16-6-8-19-17(14-16)7-9-21(29)28-19)32-20-5-3-4-18(22(20)24(25,26)27)23(30-2)10-12-31-13-11-23/h3-9,14-15H,10-13H2,1-2H3,(H,28,29).
What are the key properties of 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one?
6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one has a molecular weight of 447.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(4-methoxyoxan-4-yl)-2-(trifluoromethyl)phenoxy]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 54186482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).