3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one

C20H19F3N2O2 — CID 45375816

IUPAC3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
SMILESCn1c(=O)c(C(C)(C)C)nc2ccc(-c3cccc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C20H19F3N2O2/c1-19(2,3)17-18(26)25(4)16-11-13(8-9-15(16)24-17)12-6-5-7-14(10-12)27-20(21,22)23/h5-11H,1-4H3
InChIKeyALNXMPRABXXKLZ-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.80
Rot. Bonds2

About 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one

3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one (PubChem CID 45375816) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
PubChem CID45375816
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
SMILESCn1c(=O)c(C(C)(C)C)nc2ccc(-c3cccc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C20H19F3N2O2/c1-19(2,3)17-18(26)25(4)16-11-13(8-9-15(16)24-17)12-6-5-7-14(10-12)27-20(21,22)23/h5-11H,1-4H3
InChIKeyALNXMPRABXXKLZ-UHFFFAOYSA-N
XLogP4.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The IUPAC name of 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one (CID 45375816) is 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one.
What is the SMILES notation for 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The canonical SMILES for 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one is Cn1c(=O)c(C(C)(C)C)nc2ccc(-c3cccc(OC(F)(F)F)c3)cc21.
What is the InChIKey of 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The InChIKey is ALNXMPRABXXKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-19(2,3)17-18(26)25(4)16-11-13(8-9-15(16)24-17)12-6-5-7-14(10-12)27-20(21,22)23/h5-11H,1-4H3.
What are the key properties of 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one?
3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one has a molecular weight of 376.38 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one is sourced from PubChem (CID 45375816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).