ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate

C21H19F3N2O4 — CID 46202363

IUPACethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate
SMILESCCOC(=O)C(C)c1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H19F3N2O4/c1-4-29-20(28)12(2)18-19(27)26(3)17-11-14(7-10-16(17)25-18)13-5-8-15(9-6-13)30-21(22,23)24/h5-12H,4H2,1-3H3
InChIKeyDZFWQZUCMUDNNP-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.17
Rot. Bonds5

About ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate

ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate (PubChem CID 46202363) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate
PubChem CID46202363
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Nameethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate
SMILESCCOC(=O)C(C)c1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H19F3N2O4/c1-4-29-20(28)12(2)18-19(27)26(3)17-11-14(7-10-16(17)25-18)13-5-8-15(9-6-13)30-21(22,23)24/h5-12H,4H2,1-3H3
InChIKeyDZFWQZUCMUDNNP-UHFFFAOYSA-N
XLogP4.17
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate?
The IUPAC name of ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate (CID 46202363) is ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate?
The canonical SMILES for ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate is CCOC(=O)C(C)c1nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n(C)c1=O.
What is the InChIKey of ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate?
The InChIKey is DZFWQZUCMUDNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-4-29-20(28)12(2)18-19(27)26(3)17-11-14(7-10-16(17)25-18)13-5-8-15(9-6-13)30-21(22,23)24/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate?
ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate has a molecular weight of 420.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-3-oxo-6-[4-(trifluoromethoxy)phenyl]quinoxalin-2-yl]propanoate is sourced from PubChem (CID 46202363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).