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

C21H21F3N2O3 — CID 46202689

IUPAC3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
SMILESCC(C)(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n(CCO)c1=O
InChIInChI=1S/C21H21F3N2O3/c1-20(2,3)18-19(28)26(9-10-27)17-12-14(7-8-16(17)25-18)13-5-4-6-15(11-13)29-21(22,23)24/h4-8,11-12,27H,9-10H2,1-3H3
InChIKeyPRFUSVBZZSIBOY-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.25
Rot. Bonds4

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

3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one (PubChem CID 46202689) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
PubChem CID46202689
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one
SMILESCC(C)(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n(CCO)c1=O
InChIInChI=1S/C21H21F3N2O3/c1-20(2,3)18-19(28)26(9-10-27)17-12-14(7-8-16(17)25-18)13-5-4-6-15(11-13)29-21(22,23)24/h4-8,11-12,27H,9-10H2,1-3H3
InChIKeyPRFUSVBZZSIBOY-UHFFFAOYSA-N
XLogP4.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The IUPAC name of 3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one (CID 46202689) is 3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one.
What is the SMILES notation for 3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The canonical SMILES for 3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one is CC(C)(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n(CCO)c1=O.
What is the InChIKey of 3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The InChIKey is PRFUSVBZZSIBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-20(2,3)18-19(28)26(9-10-27)17-12-14(7-8-16(17)25-18)13-5-4-6-15(11-13)29-21(22,23)24/h4-8,11-12,27H,9-10H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one?
3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one has a molecular weight of 406.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-hydroxyethyl)-7-[3-(trifluoromethoxy)phenyl]quinoxalin-2-one is sourced from PubChem (CID 46202689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).