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

C26H18F3N3O3 — CID 1076048

IUPAC2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18F3N3O3/c27-26(28,29)16-7-5-8-17(15-16)32-22(30-21-12-4-3-11-20(21)25(32)35)13-6-14-31-23(33)18-9-1-2-10-19(18)24(31)34/h1-5,7-12,15H,6,13-14H2
InChIKeyTUMQOOYLVKTTND-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.63
Rot. Bonds5

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

2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione (PubChem CID 1076048) has the molecular formula C26H18F3N3O3 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
PubChem CID1076048
Molecular FormulaC26H18F3N3O3
Molecular Weight477.44 g/mol
Exact Mass477.13
IUPAC Name2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18F3N3O3/c27-26(28,29)16-7-5-8-17(15-16)32-22(30-21-12-4-3-11-20(21)25(32)35)13-6-14-31-23(33)18-9-1-2-10-19(18)24(31)34/h1-5,7-12,15H,6,13-14H2
InChIKeyTUMQOOYLVKTTND-UHFFFAOYSA-N
XLogP4.63
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione (CID 1076048) is 2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is TUMQOOYLVKTTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3/c27-26(28,29)16-7-5-8-17(15-16)32-22(30-21-12-4-3-11-20(21)25(32)35)13-6-14-31-23(33)18-9-1-2-10-19(18)24(31)34/h1-5,7-12,15H,6,13-14H2.
What are the key properties of 2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione?
2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 477.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 1076048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).