ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate

C17H14ClF3N2O3 — CID 5327810

IUPACethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O3/c1-2-26-15(25)23-13-9-11(18)5-6-12(13)22-14(24)16(23,17(19,20)21)8-7-10-3-4-10/h5-6,9-10H,2-4H2,1H3,(H,22,24)
InChIKeyCFHAIPYYVCCNSN-UHFFFAOYSA-N
MW386.76 g/mol
LogP3.97
Rot. Bonds1

About ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate

ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (PubChem CID 5327810) has the molecular formula C17H14ClF3N2O3 and a molecular weight of 386.76 g/mol. Its IUPAC name is ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
PubChem CID5327810
Molecular FormulaC17H14ClF3N2O3
Molecular Weight386.76 g/mol
Exact Mass386.06
IUPAC Nameethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O3/c1-2-26-15(25)23-13-9-11(18)5-6-12(13)22-14(24)16(23,17(19,20)21)8-7-10-3-4-10/h5-6,9-10H,2-4H2,1H3,(H,22,24)
InChIKeyCFHAIPYYVCCNSN-UHFFFAOYSA-N
XLogP3.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The IUPAC name of ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (CID 5327810) is ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is CCOC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The InChIKey is CFHAIPYYVCCNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3/c1-2-26-15(25)23-13-9-11(18)5-6-12(13)22-14(24)16(23,17(19,20)21)8-7-10-3-4-10/h5-6,9-10H,2-4H2,1H3,(H,22,24).
What are the key properties of ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate has a molecular weight of 386.76 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 5327810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).