2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one

C21H20F3NO3 — CID 155795268

IUPAC2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one
SMILESCCc1[nH]c2cc(C)c(Oc3ccc(OC(F)(F)F)cc3)c(C)c2c(=O)c1C
InChIInChI=1S/C21H20F3NO3/c1-5-16-12(3)19(26)18-13(4)20(11(2)10-17(18)25-16)27-14-6-8-15(9-7-14)28-21(22,23)24/h6-10H,5H2,1-4H3,(H,25,26)
InChIKeyDCXKEUOYJQGJOA-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.71
Rot. Bonds4

About 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one

2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one (PubChem CID 155795268) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one
PubChem CID155795268
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one
SMILESCCc1[nH]c2cc(C)c(Oc3ccc(OC(F)(F)F)cc3)c(C)c2c(=O)c1C
InChIInChI=1S/C21H20F3NO3/c1-5-16-12(3)19(26)18-13(4)20(11(2)10-17(18)25-16)27-14-6-8-15(9-7-14)28-21(22,23)24/h6-10H,5H2,1-4H3,(H,25,26)
InChIKeyDCXKEUOYJQGJOA-UHFFFAOYSA-N
XLogP5.71
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one?
The IUPAC name of 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one (CID 155795268) is 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one.
What is the SMILES notation for 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one?
The canonical SMILES for 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one is CCc1[nH]c2cc(C)c(Oc3ccc(OC(F)(F)F)cc3)c(C)c2c(=O)c1C.
What is the InChIKey of 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one?
The InChIKey is DCXKEUOYJQGJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-5-16-12(3)19(26)18-13(4)20(11(2)10-17(18)25-16)27-14-6-8-15(9-7-14)28-21(22,23)24/h6-10H,5H2,1-4H3,(H,25,26).
What are the key properties of 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one?
2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one has a molecular weight of 391.39 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5,7-trimethyl-6-[4-(trifluoromethoxy)phenoxy]-1H-quinolin-4-one is sourced from PubChem (CID 155795268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).