diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate

C29H28F3N3O6 — CID 509485

IUPACdiethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3n3cccc23)cc1)C(=O)OCC
InChIInChI=1S/C29H28F3N3O6/c1-3-39-26(36)14-12-21(28(38)40-4-2)34-27(37)18-7-10-20(11-8-18)41-17-23-24-6-5-15-35(24)25-13-9-19(29(30,31)32)16-22(25)33-23/h5-11,13,15-16,21H,3-4,12,14,17H2,1-2H3,(H,34,37)
InChIKeyYCHAHTBDLWGUJQ-UHFFFAOYSA-N
MW571.55 g/mol
LogP5.09
Rot. Bonds11

About diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate

diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate (PubChem CID 509485) has the molecular formula C29H28F3N3O6 and a molecular weight of 571.55 g/mol. Its IUPAC name is diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate
PubChem CID509485
Molecular FormulaC29H28F3N3O6
Molecular Weight571.55 g/mol
Exact Mass571.19
IUPAC Namediethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3n3cccc23)cc1)C(=O)OCC
InChIInChI=1S/C29H28F3N3O6/c1-3-39-26(36)14-12-21(28(38)40-4-2)34-27(37)18-7-10-20(11-8-18)41-17-23-24-6-5-15-35(24)25-13-9-19(29(30,31)32)16-22(25)33-23/h5-11,13,15-16,21H,3-4,12,14,17H2,1-2H3,(H,34,37)
InChIKeyYCHAHTBDLWGUJQ-UHFFFAOYSA-N
XLogP5.09
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

[3-(dimethylamino)-4-methoxyphenyl]-[7-(trifluoromethyl)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]methanone
CID 90846203
N-[(4-Ethoxyphenyl)methyl]-4-{7-fluoro-4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}butanamide
CID 16018082
N-[(4-Ethoxyphenyl)methyl]-2-{7-fluoro-4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}acetamide
CID 16018278
(S)-4-oxo-3-(6-(4-(quinoxalin-2-yloxy)benzamido)hexanamido)butanoic acid
CID 44407139
Diethyl 2-[[4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoyl]amino]pentanedioate
CID 399539
Ethyl 4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoate
CID 509480
4-(Pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoic acid
CID 509481
4-[[7-(Trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoic acid
CID 509482
2-[[4-[[7-(Trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioic acid
CID 509487
methyl (2S)-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]propanoate
CID 134130381
N-[(4-Ethoxyphenyl)methyl]-4-{4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}butanamide
CID 16018218
Ethyl 4-(pyrrolo[1,2-a]quinoxalin-4-ylmethoxy)benzoate
CID 509476

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate (CID 509485) is diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3n3cccc23)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate?
The InChIKey is YCHAHTBDLWGUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O6/c1-3-39-26(36)14-12-21(28(38)40-4-2)34-27(37)18-7-10-20(11-8-18)41-17-23-24-6-5-15-35(24)25-13-9-19(29(30,31)32)16-22(25)33-23/h5-11,13,15-16,21H,3-4,12,14,17H2,1-2H3,(H,34,37).
What are the key properties of diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate?
diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate has a molecular weight of 571.55 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoyl]amino]pentanedioate is sourced from PubChem (CID 509485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).