2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione

C25H18ClF3N2O4 — CID 69493298

About 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione

2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 69493298) has the molecular formula C25H18ClF3N2O4 and a molecular weight of 502.88 g/mol. Its IUPAC name is 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione
• PubChem CID: 69493298
• Molecular Formula: C25H18ClF3N2O4
• Molecular Weight: 502.88 g/mol
• Exact Mass: 502.09
• IUPAC Name: 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
• InChI: InChI=1S/C25H18ClF3N2O4/c26-16-8-9-20-19(14-16)24(25(27,28)29,11-10-15-6-7-15)35-23(34)30(20)12-3-13-31-21(32)17-4-1-2-5-18(17)22(31)33/h1-2,4-5,8-9,14-15H,3,6-7,12-13H2
• InChIKey: QVTVVGHFODIRDH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione (CID 69493298) is 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21.

What is the InChIKey of 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione?

The InChIKey is QVTVVGHFODIRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O4/c26-16-8-9-20-19(14-16)24(25(27,28)29,11-10-15-6-7-15)35-23(34)30(20)12-3-13-31-21(32)17-4-1-2-5-18(17)22(31)33/h1-2,4-5,8-9,14-15H,3,6-7,12-13H2.

What are the key properties of 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione?

2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 502.88 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 69493298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).