2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

C30H18BrClF4N4O3 — CID 126294551

About 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126294551) has the molecular formula C30H18BrClF4N4O3 and a molecular weight of 673.85 g/mol. Its IUPAC name is 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126294551
• Molecular Formula: C30H18BrClF4N4O3
• Molecular Weight: 673.85 g/mol
• Exact Mass: 672.02
• IUPAC Name: 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1c(Br)cc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)Nc1ccccc1F
• InChI: InChI=1S/C30H18BrClF4N4O3/c31-22-14-20(32)13-18(27(22)43-16-26(41)38-25-11-4-2-9-23(25)33)15-37-40-28(17-6-5-7-19(12-17)30(34,35)36)39-24-10-3-1-8-21(24)29(40)42/h1-15H,16H2,(H,38,41)
• InChIKey: GXDXSZSQDPUAHB-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.85
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126294551) is 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1c(Br)cc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)Nc1ccccc1F.

What is the InChIKey of 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is GXDXSZSQDPUAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrClF4N4O3/c31-22-14-20(32)13-18(27(22)43-16-26(41)38-25-11-4-2-9-23(25)33)15-37-40-28(17-6-5-7-19(12-17)30(34,35)36)39-24-10-3-1-8-21(24)29(40)42/h1-15H,16H2,(H,38,41).

What are the key properties of 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 673.85 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126294551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).