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

C23H21F3N2O6 — CID 43014983

IUPAC[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OC(C)C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C23H21F3N2O6/c1-12(29)15-4-7-17(8-5-15)33-14(3)22(32)34-13(2)21(31)28-11-20(30)27-18-10-16(23(24,25)26)6-9-19(18)28/h4-10,13-14H,11H2,1-3H3,(H,27,30)
InChIKeyJDSJSSPMZWUZCZ-UHFFFAOYSA-N
MW478.42 g/mol
LogP3.59
Rot. Bonds6

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

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate (PubChem CID 43014983) has the molecular formula C23H21F3N2O6 and a molecular weight of 478.42 g/mol. Its IUPAC name is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate.

Molecular Properties

Compound Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate
PubChem CID43014983
Molecular FormulaC23H21F3N2O6
Molecular Weight478.42 g/mol
Exact Mass478.14
IUPAC Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OC(C)C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C23H21F3N2O6/c1-12(29)15-4-7-17(8-5-15)33-14(3)22(32)34-13(2)21(31)28-11-20(30)27-18-10-16(23(24,25)26)6-9-19(18)28/h4-10,13-14H,11H2,1-3H3,(H,27,30)
InChIKeyJDSJSSPMZWUZCZ-UHFFFAOYSA-N
XLogP3.59
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate
CID 24520620
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
CID 55420603
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,4-dimethoxybenzoate
CID 55417682
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 9-oxofluorene-2-carboxylate
CID 24619326
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate
CID 42928997
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-nitrobenzoate
CID 46619919
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 24669803
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 43015425
4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 43018025
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426363
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999780

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate?
The IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate (CID 43014983) is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate.
What is the SMILES notation for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate?
The canonical SMILES for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate is CC(=O)c1ccc(OC(C)C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate?
The InChIKey is JDSJSSPMZWUZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O6/c1-12(29)15-4-7-17(8-5-15)33-14(3)22(32)34-13(2)21(31)28-11-20(30)27-18-10-16(23(24,25)26)6-9-19(18)28/h4-10,13-14H,11H2,1-3H3,(H,27,30).
What are the key properties of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate?
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate has a molecular weight of 478.42 g/mol, XLogP of 3.59, 6 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] 2-(4-acetylphenoxy)propanoate is sourced from PubChem (CID 43014983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).