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

C28H21ClF3N3O7 — CID 87857080

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate
SMILESO=C(NCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C28H21ClF3N3O7/c29-19-7-8-21-20(15-19)27(28(30,31)32,12-11-16-1-2-16)41-26(40)34(21)14-13-33-24(38)17-3-5-18(6-4-17)25(39)42-35-22(36)9-10-23(35)37/h3-8,15-16H,1-2,9-10,13-14H2,(H,33,38)
InChIKeyXFIBVDAUFIZUOL-UHFFFAOYSA-N
MW603.94 g/mol
LogP4.12
Rot. Bonds6

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

(2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate (PubChem CID 87857080) has the molecular formula C28H21ClF3N3O7 and a molecular weight of 603.94 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate
PubChem CID87857080
Molecular FormulaC28H21ClF3N3O7
Molecular Weight603.94 g/mol
Exact Mass603.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate
SMILESO=C(NCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C28H21ClF3N3O7/c29-19-7-8-21-20(15-19)27(28(30,31)32,12-11-16-1-2-16)41-26(40)34(21)14-13-33-24(38)17-3-5-18(6-4-17)25(39)42-35-22(36)9-10-23(35)37/h3-8,15-16H,1-2,9-10,13-14H2,(H,33,38)
InChIKeyXFIBVDAUFIZUOL-UHFFFAOYSA-N
XLogP4.12
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.94
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate (CID 87857080) is (2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate is O=C(NCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate?
The InChIKey is XFIBVDAUFIZUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N3O7/c29-19-7-8-21-20(15-19)27(28(30,31)32,12-11-16-1-2-16)41-26(40)34(21)14-13-33-24(38)17-3-5-18(6-4-17)25(39)42-35-22(36)9-10-23(35)37/h3-8,15-16H,1-2,9-10,13-14H2,(H,33,38).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate has a molecular weight of 603.94 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]ethylcarbamoyl]benzoate is sourced from PubChem (CID 87857080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).