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

C19H19F3N2O3 — CID 5327806

IUPAC2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCC(C)COC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c1-12(2)11-27-17(26)24-15-6-4-3-5-14(15)23-16(25)18(24,19(20,21)22)10-9-13-7-8-13/h3-6,12-13H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyXHRYFRQINPJDPN-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.95
Rot. Bonds2

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

2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (PubChem CID 5327806) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
PubChem CID5327806
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCC(C)COC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c1-12(2)11-27-17(26)24-15-6-4-3-5-14(15)23-16(25)18(24,19(20,21)22)10-9-13-7-8-13/h3-6,12-13H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyXHRYFRQINPJDPN-UHFFFAOYSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Quinoxalinone deriv. 6a
CID 5327791
3-(2-Cyclopropylethynyl)-4-(prop-2-en-1-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
CID 5327792
Quinoxalinone deriv. 6d
CID 5327794
Quinoxalinone deriv. 6e
CID 5327795
Quinoxalinone deriv. 6f
CID 5327796
Quinoxalinone deriv. 6g
CID 5327797
Quinoxalinone deriv. 6m
CID 5327803
Quinoxalinone deriv. 6n
CID 5327804
Quinoxalinone deriv. 6o
CID 5327805
Quinoxalinone deriv. 6q
CID 5327807
Quinoxalinone deriv. 6r
CID 5327808
Quinoxalinone deriv. 6s
CID 5327809

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (CID 5327806) is 2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is CC(C)COC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The InChIKey is XHRYFRQINPJDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-12(2)11-27-17(26)24-15-6-4-3-5-14(15)23-16(25)18(24,19(20,21)22)10-9-13-7-8-13/h3-6,12-13H,7-8,11H2,1-2H3,(H,23,25).
What are the key properties of 2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 5327806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).