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

C31H21BrClF3N4O3 — CID 126284608

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

2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126284608) has the molecular formula C31H21BrClF3N4O3 and a molecular weight of 669.88 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-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126284608
• Molecular Formula: C31H21BrClF3N4O3
• Molecular Weight: 669.88 g/mol
• Exact Mass: 668.04
• IUPAC Name: 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C31H21BrClF3N4O3/c1-18-7-2-4-11-25(18)38-27(41)17-43-28-20(14-22(33)15-24(28)32)16-37-40-29(19-8-6-9-21(13-19)31(34,35)36)39-26-12-5-3-10-23(26)30(40)42/h2-16H,17H2,1H3,(H,38,41)
• InChIKey: FBVAJKVEDYNOKJ-UHFFFAOYSA-N
• XLogP: 7.71
• 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	669.88
LogP ≤ 5	7.71
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-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126284608) is 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)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-methylphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.

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

The InChIKey is FBVAJKVEDYNOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrClF3N4O3/c1-18-7-2-4-11-25(18)38-27(41)17-43-28-20(14-22(33)15-24(28)32)16-37-40-29(19-8-6-9-21(13-19)31(34,35)36)39-26-12-5-3-10-23(26)30(40)42/h2-16H,17H2,1H3,(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-methylphenyl)acetamide?

2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 669.88 g/mol, XLogP of 7.71, 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-methylphenyl)acetamide is sourced from PubChem (CID 126284608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).