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

C18H16ClF3N2O3 — CID 5327811

IUPACpropan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O3/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,3-4H2,1-2H3,(H,23,25)
InChIKeyHGQFLZVFABDPNQ-UHFFFAOYSA-N
MW400.78 g/mol
LogP4.36
Rot. Bonds1

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

propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (PubChem CID 5327811) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
PubChem CID5327811
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC Namepropan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O3/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,3-4H2,1-2H3,(H,23,25)
InChIKeyHGQFLZVFABDPNQ-UHFFFAOYSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.36
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 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (CID 5327811) is propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is CC(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The InChIKey is HGQFLZVFABDPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/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,3-4H2,1-2H3,(H,23,25).
What are the key properties of propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate has a molecular weight of 400.78 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-chloro-2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 5327811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).