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

C22H21F3N2O4 — CID 46202367

IUPAC3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid
SMILESCC(C)(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n(CCC(=O)O)c1=O
InChIInChI=1S/C22H21F3N2O4/c1-21(2,3)19-20(30)27(10-9-18(28)29)17-12-14(7-8-16(17)26-19)13-5-4-6-15(11-13)31-22(23,24)25/h4-8,11-12H,9-10H2,1-3H3,(H,28,29)
InChIKeyPDELLRBQFLLANP-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.73
Rot. Bonds5

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

3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid (PubChem CID 46202367) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid
PubChem CID46202367
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid
SMILESCC(C)(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n(CCC(=O)O)c1=O
InChIInChI=1S/C22H21F3N2O4/c1-21(2,3)19-20(30)27(10-9-18(28)29)17-12-14(7-8-16(17)26-19)13-5-4-6-15(11-13)31-22(23,24)25/h4-8,11-12H,9-10H2,1-3H3,(H,28,29)
InChIKeyPDELLRBQFLLANP-UHFFFAOYSA-N
XLogP4.73
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid?
The IUPAC name of 3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid (CID 46202367) is 3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid is CC(C)(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n(CCC(=O)O)c1=O.
What is the InChIKey of 3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid?
The InChIKey is PDELLRBQFLLANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-21(2,3)19-20(30)27(10-9-18(28)29)17-12-14(7-8-16(17)26-19)13-5-4-6-15(11-13)31-22(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-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid?
3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid has a molecular weight of 434.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-2-oxo-7-[3-(trifluoromethoxy)phenyl]quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 46202367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).