2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one

C24H13BrF3N3O2 — CID 126309783

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126309783) has the molecular formula C24H13BrF3N3O2 and a molecular weight of 512.29 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126309783
• Molecular Formula: C24H13BrF3N3O2
• Molecular Weight: 512.29 g/mol
• Exact Mass: 511.01
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H13BrF3N3O2/c25-17-8-9-20-15(11-17)12-21(33-20)22-30-19-7-2-1-6-18(19)23(32)31(22)29-13-14-4-3-5-16(10-14)24(26,27)28/h1-13H
• InChIKey: HPJUSUUCJSWZSP-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 60.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.29
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one (CID 126309783) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is HPJUSUUCJSWZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrF3N3O2/c25-17-8-9-20-15(11-17)12-21(33-20)22-30-19-7-2-1-6-18(19)23(32)31(22)29-13-14-4-3-5-16(10-14)24(26,27)28/h1-13H.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 512.29 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126309783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).