propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate

C18H17F3N2O3 — CID 5327804

IUPACpropan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O3/c1-11(2)26-16(25)23-14-6-4-3-5-13(14)22-15(24)17(23,18(19,20)21)10-9-12-7-8-12/h3-6,11-12H,7-8H2,1-2H3,(H,22,24)
InChIKeyYPFJUJJILDYKPD-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.70
Rot. Bonds1

About propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate

propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (PubChem CID 5327804) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
PubChem CID5327804
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Namepropan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O3/c1-11(2)26-16(25)23-14-6-4-3-5-13(14)22-15(24)17(23,18(19,20)21)10-9-12-7-8-12/h3-6,11-12H,7-8H2,1-2H3,(H,22,24)
InChIKeyYPFJUJJILDYKPD-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.70
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 propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (CID 5327804) is propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is CC(C)OC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The InChIKey is YPFJUJJILDYKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-11(2)26-16(25)23-14-6-4-3-5-13(14)22-15(24)17(23,18(19,20)21)10-9-12-7-8-12/h3-6,11-12H,7-8H2,1-2H3,(H,22,24).
What are the key properties of propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 5327804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).