methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate

C23H15F3N2O2 — CID 86718102

IUPACmethyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C23H15F3N2O2/c1-30-22(29)16-9-12-18-19(13-16)28-21(20(27-18)14-5-3-2-4-6-14)15-7-10-17(11-8-15)23(24,25)26/h2-13H,1H3
InChIKeyXLQCRBVHUHCWNF-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.77
Rot. Bonds3

About methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate

methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate (PubChem CID 86718102) has the molecular formula C23H15F3N2O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate
PubChem CID86718102
Molecular FormulaC23H15F3N2O2
Molecular Weight408.38 g/mol
Exact Mass408.11
IUPAC Namemethyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C23H15F3N2O2/c1-30-22(29)16-9-12-18-19(13-16)28-21(20(27-18)14-5-3-2-4-6-14)15-7-10-17(11-8-15)23(24,25)26/h2-13H,1H3
InChIKeyXLQCRBVHUHCWNF-UHFFFAOYSA-N
XLogP5.77
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate (CID 86718102) is methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate?
The InChIKey is XLQCRBVHUHCWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O2/c1-30-22(29)16-9-12-18-19(13-16)28-21(20(27-18)14-5-3-2-4-6-14)15-7-10-17(11-8-15)23(24,25)26/h2-13H,1H3.
What are the key properties of methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate?
methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate has a molecular weight of 408.38 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate is sourced from PubChem (CID 86718102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).