2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione

C25H16F3N3O3 — CID 1311604

IUPAC2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16F3N3O3/c26-25(27,28)15-6-5-7-16(14-15)31-21(29-20-11-4-3-10-19(20)24(31)34)12-13-30-22(32)17-8-1-2-9-18(17)23(30)33/h1-11,14H,12-13H2
InChIKeyRJWFHVHEMOEYNB-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.24
Rot. Bonds4

About 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione

2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 1311604) has the molecular formula C25H16F3N3O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID1311604
Molecular FormulaC25H16F3N3O3
Molecular Weight463.42 g/mol
Exact Mass463.11
IUPAC Name2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16F3N3O3/c26-25(27,28)15-6-5-7-16(14-15)31-21(29-20-11-4-3-10-19(20)24(31)34)12-13-30-22(32)17-8-1-2-9-18(17)23(30)33/h1-11,14H,12-13H2
InChIKeyRJWFHVHEMOEYNB-UHFFFAOYSA-N
XLogP4.24
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione (CID 1311604) is 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is RJWFHVHEMOEYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O3/c26-25(27,28)15-6-5-7-16(14-15)31-21(29-20-11-4-3-10-19(20)24(31)34)12-13-30-22(32)17-8-1-2-9-18(17)23(30)33/h1-11,14H,12-13H2.
What are the key properties of 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 463.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 1311604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).