[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate

C21H19F3N2O6 — CID 55417682

IUPAC[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC
InChIInChI=1S/C21H19F3N2O6/c1-11(32-20(29)12-4-7-16(30-2)17(8-12)31-3)19(28)26-10-18(27)25-14-9-13(21(22,23)24)5-6-15(14)26/h4-9,11H,10H2,1-3H3,(H,25,27)
InChIKeyIHWBHTGHKMZXGR-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.25
Rot. Bonds5

About [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 55417682) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate
PubChem CID55417682
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC
InChIInChI=1S/C21H19F3N2O6/c1-11(32-20(29)12-4-7-16(30-2)17(8-12)31-3)19(28)26-10-18(27)25-14-9-13(21(22,23)24)5-6-15(14)26/h4-9,11H,10H2,1-3H3,(H,25,27)
InChIKeyIHWBHTGHKMZXGR-UHFFFAOYSA-N
XLogP3.25
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate (CID 55417682) is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC.
What is the InChIKey of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is IHWBHTGHKMZXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O6/c1-11(32-20(29)12-4-7-16(30-2)17(8-12)31-3)19(28)26-10-18(27)25-14-9-13(21(22,23)24)5-6-15(14)26/h4-9,11H,10H2,1-3H3,(H,25,27).
What are the key properties of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate?
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 452.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 55417682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).