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

C18H15F3N2O3 — CID 5327808

IUPACprop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESC=CCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H15F3N2O3/c1-2-11-26-16(25)23-14-6-4-3-5-13(14)22-15(24)17(23,18(19,20)21)10-9-12-7-8-12/h2-6,12H,1,7-8,11H2,(H,22,24)
InChIKeyFNXHXOCZEHZZHH-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.48
Rot. Bonds2

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

prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (PubChem CID 5327808) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
PubChem CID5327808
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Nameprop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESC=CCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H15F3N2O3/c1-2-11-26-16(25)23-14-6-4-3-5-13(14)22-15(24)17(23,18(19,20)21)10-9-12-7-8-12/h2-6,12H,1,7-8,11H2,(H,22,24)
InChIKeyFNXHXOCZEHZZHH-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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. 6p
CID 5327806
Quinoxalinone deriv. 6q
CID 5327807
Quinoxalinone deriv. 6s
CID 5327809

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The IUPAC name of prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (CID 5327808) is prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is C=CCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The InChIKey is FNXHXOCZEHZZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-2-11-26-16(25)23-14-6-4-3-5-13(14)22-15(24)17(23,18(19,20)21)10-9-12-7-8-12/h2-6,12H,1,7-8,11H2,(H,22,24).
What are the key properties of prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate has a molecular weight of 364.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 5327808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).