(3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate

C25H25F3N2O4 — CID 3940799

IUPAC(3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
SMILESCC(C)(C)C(=O)COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H25F3N2O4/c1-24(2,3)21(31)15-34-22(32)12-10-18-23(33)30(14-16-7-5-4-6-8-16)20-11-9-17(25(26,27)28)13-19(20)29-18/h4-9,11,13H,10,12,14-15H2,1-3H3
InChIKeyBNAAMJHURREBHO-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.55
Rot. Bonds7

About (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate

(3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate (PubChem CID 3940799) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
PubChem CID3940799
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
SMILESCC(C)(C)C(=O)COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H25F3N2O4/c1-24(2,3)21(31)15-34-22(32)12-10-18-23(33)30(14-16-7-5-4-6-8-16)20-11-9-17(25(26,27)28)13-19(20)29-18/h4-9,11,13H,10,12,14-15H2,1-3H3
InChIKeyBNAAMJHURREBHO-UHFFFAOYSA-N
XLogP4.55
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
CID 3444662
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate
CID 42898383
ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98419373
1-benzyl-2-methyl-5-(trifluoromethyl)benzimidazole
CID 757530
ethyl 3-[4-[(4-chlorophenyl)methyl]-3-oxoquinoxalin-2-yl]propanoate
CID 4640836
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate
CID 3720581
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977
3-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689137
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4815297
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-hydroxyacetamide
CID 177370204
ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate
CID 4846937
1,2-dibenzyl-5-(trifluoromethyl)benzimidazole
CID 46310965

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate (CID 3940799) is (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate is CC(C)(C)C(=O)COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
The InChIKey is BNAAMJHURREBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-24(2,3)21(31)15-34-22(32)12-10-18-23(33)30(14-16-7-5-4-6-8-16)20-11-9-17(25(26,27)28)13-19(20)29-18/h4-9,11,13H,10,12,14-15H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate?
(3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate has a molecular weight of 474.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoate is sourced from PubChem (CID 3940799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).