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

C32H23BrClF3N4O4 — CID 126289469

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

2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126289469) has the molecular formula C32H23BrClF3N4O4 and a molecular weight of 699.91 g/mol. Its IUPAC name is 2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126289469
• Molecular Formula: C32H23BrClF3N4O4
• Molecular Weight: 699.91 g/mol
• Exact Mass: 698.05
• IUPAC Name: 2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C32H23BrClF3N4O4/c1-18-10-12-22(13-11-18)39-26(42)17-45-29-25(44-2)15-20(27(33)28(29)34)16-38-41-30(19-6-5-7-21(14-19)32(35,36)37)40-24-9-4-3-8-23(24)31(41)43/h3-16H,17H2,1-2H3,(H,39,42)
• InChIKey: SBTLRVDQVQAQFX-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.91
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126289469) is 2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is SBTLRVDQVQAQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrClF3N4O4/c1-18-10-12-22(13-11-18)39-26(42)17-45-29-25(44-2)15-20(27(33)28(29)34)16-38-41-30(19-6-5-7-21(14-19)32(35,36)37)40-24-9-4-3-8-23(24)31(41)43/h3-16H,17H2,1-2H3,(H,39,42).

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

2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 699.91 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126289469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).