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

C19H19F3N2O3 — CID 5327807

IUPACbutyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCCCCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c1-2-3-12-27-17(26)24-15-7-5-4-6-14(15)23-16(25)18(24,19(20,21)22)11-10-13-8-9-13/h4-7,13H,2-3,8-9,12H2,1H3,(H,23,25)
InChIKeyFGFRCYMWXMAKFR-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.10
Rot. Bonds3

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

butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (PubChem CID 5327807) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
PubChem CID5327807
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Namebutyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCCCCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c1-2-3-12-27-17(26)24-15-7-5-4-6-14(15)23-16(25)18(24,19(20,21)22)11-10-13-8-9-13/h4-7,13H,2-3,8-9,12H2,1H3,(H,23,25)
InChIKeyFGFRCYMWXMAKFR-UHFFFAOYSA-N
XLogP4.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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. 6r
CID 5327808
Quinoxalinone deriv. 6s
CID 5327809

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The IUPAC name of butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (CID 5327807) is butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The canonical SMILES for butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is CCCCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The InChIKey is FGFRCYMWXMAKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-2-3-12-27-17(26)24-15-7-5-4-6-14(15)23-16(25)18(24,19(20,21)22)11-10-13-8-9-13/h4-7,13H,2-3,8-9,12H2,1H3,(H,23,25).
What are the key properties of butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 5327807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).