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

C26H20ClF3N2O4 — CID 54011183

IUPAC2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C26H20ClF3N2O4/c27-17-9-10-21-20(15-17)25(26(28,29)30,12-11-16-7-8-16)36-24(35)31(21)13-3-4-14-32-22(33)18-5-1-2-6-19(18)23(32)34/h1-2,5-6,9-10,15-16H,3-4,7-8,13-14H2
InChIKeyKSLQDHQXPQMQBK-UHFFFAOYSA-N
MW516.90 g/mol
LogP5.54
Rot. Bonds5

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

2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 54011183) has the molecular formula C26H20ClF3N2O4 and a molecular weight of 516.90 g/mol. Its IUPAC name is 2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID54011183
Molecular FormulaC26H20ClF3N2O4
Molecular Weight516.90 g/mol
Exact Mass516.11
IUPAC Name2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C26H20ClF3N2O4/c27-17-9-10-21-20(15-17)25(26(28,29)30,12-11-16-7-8-16)36-24(35)31(21)13-3-4-14-32-22(33)18-5-1-2-6-19(18)23(32)34/h1-2,5-6,9-10,15-16H,3-4,7-8,13-14H2
InChIKeyKSLQDHQXPQMQBK-UHFFFAOYSA-N
XLogP5.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione (CID 54011183) is 2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21.
What is the InChIKey of 2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is KSLQDHQXPQMQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O4/c27-17-9-10-21-20(15-17)25(26(28,29)30,12-11-16-7-8-16)36-24(35)31(21)13-3-4-14-32-22(33)18-5-1-2-6-19(18)23(32)34/h1-2,5-6,9-10,15-16H,3-4,7-8,13-14H2.
What are the key properties of 2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 516.90 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 54011183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).