1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one

C21H21F3N2O3 — CID 46202364

IUPAC1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one
SMILESCOCCn1c(=O)c(C(C)C)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C21H21F3N2O3/c1-13(2)19-20(27)26(10-11-28-3)18-12-15(6-9-17(18)25-19)14-4-7-16(8-5-14)29-21(22,23)24/h4-9,12-13H,10-11H2,1-3H3
InChIKeyXSDGSFMYQLTEDS-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.73
Rot. Bonds6

About 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one

1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one (PubChem CID 46202364) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one
PubChem CID46202364
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one
SMILESCOCCn1c(=O)c(C(C)C)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C21H21F3N2O3/c1-13(2)19-20(27)26(10-11-28-3)18-12-15(6-9-17(18)25-19)14-4-7-16(8-5-14)29-21(22,23)24/h4-9,12-13H,10-11H2,1-3H3
InChIKeyXSDGSFMYQLTEDS-UHFFFAOYSA-N
XLogP4.73
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one (CID 46202364) is 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one is COCCn1c(=O)c(C(C)C)nc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one?
The InChIKey is XSDGSFMYQLTEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-13(2)19-20(27)26(10-11-28-3)18-12-15(6-9-17(18)25-19)14-4-7-16(8-5-14)29-21(22,23)24/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one?
1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one has a molecular weight of 406.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-propan-2-yl-7-[4-(trifluoromethoxy)phenyl]quinoxalin-2-one is sourced from PubChem (CID 46202364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).