(2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate

C22H18ClF3N2O6 — CID 87857074

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate
SMILESO=C(CCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C22H18ClF3N2O6/c23-14-5-6-16-15(12-14)21(22(24,25)26,10-9-13-3-4-13)33-20(32)27(16)11-1-2-19(31)34-28-17(29)7-8-18(28)30/h5-6,12-13H,1-4,7-8,11H2
InChIKeyGWCPIZAFMKOQLX-UHFFFAOYSA-N
MW498.84 g/mol
LogP3.86
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate (PubChem CID 87857074) has the molecular formula C22H18ClF3N2O6 and a molecular weight of 498.84 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate
PubChem CID87857074
Molecular FormulaC22H18ClF3N2O6
Molecular Weight498.84 g/mol
Exact Mass498.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate
SMILESO=C(CCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C22H18ClF3N2O6/c23-14-5-6-16-15(12-14)21(22(24,25)26,10-9-13-3-4-13)33-20(32)27(16)11-1-2-19(31)34-28-17(29)7-8-18(28)30/h5-6,12-13H,1-4,7-8,11H2
InChIKeyGWCPIZAFMKOQLX-UHFFFAOYSA-N
XLogP3.86
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.84
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate (CID 87857074) is (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate is O=C(CCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate?
The InChIKey is GWCPIZAFMKOQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O6/c23-14-5-6-16-15(12-14)21(22(24,25)26,10-9-13-3-4-13)33-20(32)27(16)11-1-2-19(31)34-28-17(29)7-8-18(28)30/h5-6,12-13H,1-4,7-8,11H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate has a molecular weight of 498.84 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butanoate is sourced from PubChem (CID 87857074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).