prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate

C18H14ClF3N2O3 — CID 5327812

IUPACprop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESC=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H14ClF3N2O3/c1-10(2)27-16(26)24-14-9-12(19)5-6-13(14)23-15(25)17(24,18(20,21)22)8-7-11-3-4-11/h5-6,9,11H,1,3-4H2,2H3,(H,23,25)
InChIKeySKJJFXHBYLVVKU-UHFFFAOYSA-N
MW398.77 g/mol
LogP4.48
Rot. Bonds1

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

prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (PubChem CID 5327812) has the molecular formula C18H14ClF3N2O3 and a molecular weight of 398.77 g/mol. Its IUPAC name is prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
PubChem CID5327812
Molecular FormulaC18H14ClF3N2O3
Molecular Weight398.77 g/mol
Exact Mass398.06
IUPAC Nameprop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESC=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H14ClF3N2O3/c1-10(2)27-16(26)24-14-9-12(19)5-6-13(14)23-15(25)17(24,18(20,21)22)8-7-11-3-4-11/h5-6,9,11H,1,3-4H2,2H3,(H,23,25)
InChIKeySKJJFXHBYLVVKU-UHFFFAOYSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate with MolForge

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Related Compounds

Quinoxalinone deriv. 6h
CID 5327798
Quinoxalinone deriv. 6i
CID 5327799
Quinoxalinone deriv. 6j
CID 5327800
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
Quinoxalinone deriv. 6t
CID 5327810
Quinoxalinone deriv. 6u
CID 5327811
Quinoxalinone deriv. 6w
CID 5327813

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The IUPAC name of prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (CID 5327812) is prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The InChIKey is SKJJFXHBYLVVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3/c1-10(2)27-16(26)24-14-9-12(19)5-6-13(14)23-15(25)17(24,18(20,21)22)8-7-11-3-4-11/h5-6,9,11H,1,3-4H2,2H3,(H,23,25).
What are the key properties of prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate has a molecular weight of 398.77 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 5327812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).