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

C31H21BrClF3N4O4 — CID 126297804

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

2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126297804) has the molecular formula C31H21BrClF3N4O4 and a molecular weight of 685.88 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126297804
• Molecular Formula: C31H21BrClF3N4O4
• Molecular Weight: 685.88 g/mol
• Exact Mass: 684.04
• IUPAC Name: 2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C31H21BrClF3N4O4/c1-43-26-14-18(13-24(32)28(26)44-17-27(41)38-22-11-9-21(33)10-12-22)16-37-40-29(19-5-4-6-20(15-19)31(34,35)36)39-25-8-3-2-7-23(25)30(40)42/h2-16H,17H2,1H3,(H,38,41)
• InChIKey: DJEMBCYYJGDYFF-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.88
LogP ≤ 5	7.41
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-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126297804) is 2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

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

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

The InChIKey is DJEMBCYYJGDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrClF3N4O4/c1-43-26-14-18(13-24(32)28(26)44-17-27(41)38-22-11-9-21(33)10-12-22)16-37-40-29(19-5-4-6-20(15-19)31(34,35)36)39-25-8-3-2-7-23(25)30(40)42/h2-16H,17H2,1H3,(H,38,41).

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

2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 685.88 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126297804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).