3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one

C22H23F3N2O3 — CID 46202027

IUPAC3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one
SMILESCOCCn1c(=O)c(C(C)(C)C)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C22H23F3N2O3/c1-21(2,3)19-20(28)27(11-12-29-4)18-13-15(7-10-17(18)26-19)14-5-8-16(9-6-14)30-22(23,24)25/h5-10,13H,11-12H2,1-4H3
InChIKeyCQGHBEWCZZJPKB-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.91
Rot. Bonds5

About 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one

3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one (PubChem CID 46202027) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one
PubChem CID46202027
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one
SMILESCOCCn1c(=O)c(C(C)(C)C)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C22H23F3N2O3/c1-21(2,3)19-20(28)27(11-12-29-4)18-13-15(7-10-17(18)26-19)14-5-8-16(9-6-14)30-22(23,24)25/h5-10,13H,11-12H2,1-4H3
InChIKeyCQGHBEWCZZJPKB-UHFFFAOYSA-N
XLogP4.91
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one (CID 46202027) is 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one.
What is the SMILES notation for 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The canonical SMILES for 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one is COCCn1c(=O)c(C(C)(C)C)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The InChIKey is CQGHBEWCZZJPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-21(2,3)19-20(28)27(11-12-29-4)18-13-15(7-10-17(18)26-19)14-5-8-16(9-6-14)30-22(23,24)25/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one?
3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one has a molecular weight of 420.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-methoxyethyl)-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one is sourced from PubChem (CID 46202027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).