6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one

C17H14ClF3N2O — CID 5327800

IUPAC6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESC=CCN1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O/c1-2-9-23-14-10-12(18)5-6-13(14)22-15(24)16(23,17(19,20)21)8-7-11-3-4-11/h2,5-6,10-11H,1,3-4,9H2,(H,22,24)
InChIKeyAQUYKXWFJMCWFW-UHFFFAOYSA-N
MW354.76 g/mol
LogP4.00
Rot. Bonds2

About 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one

6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 5327800) has the molecular formula C17H14ClF3N2O and a molecular weight of 354.76 g/mol. Its IUPAC name is 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID5327800
Molecular FormulaC17H14ClF3N2O
Molecular Weight354.76 g/mol
Exact Mass354.07
IUPAC Name6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESC=CCN1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O/c1-2-9-23-14-10-12(18)5-6-13(14)22-15(24)16(23,17(19,20)21)8-7-11-3-4-11/h2,5-6,10-11H,1,3-4,9H2,(H,22,24)
InChIKeyAQUYKXWFJMCWFW-UHFFFAOYSA-N
XLogP4.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one (CID 5327800) is 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one is C=CCN1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is AQUYKXWFJMCWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O/c1-2-9-23-14-10-12(18)5-6-13(14)22-15(24)16(23,17(19,20)21)8-7-11-3-4-11/h2,5-6,10-11H,1,3-4,9H2,(H,22,24).
What are the key properties of 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 354.76 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 5327800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).