2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid

C21H19F3N2O4 — CID 46202690

IUPAC2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid
SMILESCC(C)(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n(CC(=O)O)c1=O
InChIInChI=1S/C21H19F3N2O4/c1-20(2,3)18-19(29)26(11-17(27)28)16-10-13(7-8-15(16)25-18)12-5-4-6-14(9-12)30-21(22,23)24/h4-10H,11H2,1-3H3,(H,27,28)
InChIKeyABIFXCBNLZNMMV-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.34
Rot. Bonds4

About 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid

2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid (PubChem CID 46202690) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid
PubChem CID46202690
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid
SMILESCC(C)(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n(CC(=O)O)c1=O
InChIInChI=1S/C21H19F3N2O4/c1-20(2,3)18-19(29)26(11-17(27)28)16-10-13(7-8-15(16)25-18)12-5-4-6-14(9-12)30-21(22,23)24/h4-10H,11H2,1-3H3,(H,27,28)
InChIKeyABIFXCBNLZNMMV-UHFFFAOYSA-N
XLogP4.34
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid (CID 46202690) is 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid is CC(C)(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n(CC(=O)O)c1=O.
What is the InChIKey of 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid?
The InChIKey is ABIFXCBNLZNMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-20(2,3)18-19(29)26(11-17(27)28)16-10-13(7-8-15(16)25-18)12-5-4-6-14(9-12)30-21(22,23)24/h4-10H,11H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid?
2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid has a molecular weight of 420.39 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 46202690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).