2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid

C18H13F3N2O4 — CID 46202365

IUPAC2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid
SMILESCc1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n(CC(=O)O)c1=O
InChIInChI=1S/C18H13F3N2O4/c1-10-17(26)23(9-16(24)25)15-8-12(4-7-14(15)22-10)11-2-5-13(6-3-11)27-18(19,20)21/h2-8H,9H2,1H3,(H,24,25)
InChIKeyGMCKAYOHQHYINR-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.36
Rot. Bonds4

About 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid

2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid (PubChem CID 46202365) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid
PubChem CID46202365
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid
SMILESCc1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n(CC(=O)O)c1=O
InChIInChI=1S/C18H13F3N2O4/c1-10-17(26)23(9-16(24)25)15-8-12(4-7-14(15)22-10)11-2-5-13(6-3-11)27-18(19,20)21/h2-8H,9H2,1H3,(H,24,25)
InChIKeyGMCKAYOHQHYINR-UHFFFAOYSA-N
XLogP3.36
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid (CID 46202365) is 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid is Cc1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n(CC(=O)O)c1=O.
What is the InChIKey of 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid?
The InChIKey is GMCKAYOHQHYINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-10-17(26)23(9-16(24)25)15-8-12(4-7-14(15)22-10)11-2-5-13(6-3-11)27-18(19,20)21/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid?
2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid has a molecular weight of 378.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-oxo-7-[4-(trifluoromethoxy)phenyl]quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 46202365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).