3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid

C22H21F3N2O3 — CID 46202691

IUPAC3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
SMILESCC(C)(C)c1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2n(CCC(=O)O)c1=O
InChIInChI=1S/C22H21F3N2O3/c1-21(2,3)19-20(30)27(10-9-18(28)29)17-8-7-14(12-16(17)26-19)13-5-4-6-15(11-13)22(23,24)25/h4-8,11-12H,9-10H2,1-3H3,(H,28,29)
InChIKeyIYJKWAHRKFYXRG-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.85
Rot. Bonds4

About 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid

3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid (PubChem CID 46202691) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
PubChem CID46202691
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
SMILESCC(C)(C)c1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2n(CCC(=O)O)c1=O
InChIInChI=1S/C22H21F3N2O3/c1-21(2,3)19-20(30)27(10-9-18(28)29)17-8-7-14(12-16(17)26-19)13-5-4-6-15(11-13)22(23,24)25/h4-8,11-12H,9-10H2,1-3H3,(H,28,29)
InChIKeyIYJKWAHRKFYXRG-UHFFFAOYSA-N
XLogP4.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-tert-butyl-6-methoxy-2-oxo-7-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid
CID 46203972
2-phenyl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310703
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
2-[3-tert-butyl-2-oxo-7-(4-phenoxyphenyl)quinoxalin-1-yl]acetic acid
CID 68634104
1-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]-3-(trifluoromethyl)quinoxalin-2-one
CID 87527205
3-(3-methyl-2-oxoquinoxalin-1-yl)propanoic acid
CID 62374383
3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid
CID 82146187
2-[4-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
CID 56771106
2-[6-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]acetic acid
CID 155389957
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134626810
1-butyl-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134083798
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid?
The IUPAC name of 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid (CID 46202691) is 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid is CC(C)(C)c1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2n(CCC(=O)O)c1=O.
What is the InChIKey of 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid?
The InChIKey is IYJKWAHRKFYXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-21(2,3)19-20(30)27(10-9-18(28)29)17-8-7-14(12-16(17)26-19)13-5-4-6-15(11-13)22(23,24)25/h4-8,11-12H,9-10H2,1-3H3,(H,28,29).
What are the key properties of 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid?
3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid has a molecular weight of 418.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-2-oxo-6-[3-(trifluoromethyl)phenyl]quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 46202691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).