4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

C31H20BrClF3N3O5 — CID 126309178

About 4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126309178) has the molecular formula C31H20BrClF3N3O5 and a molecular weight of 686.87 g/mol. Its IUPAC name is 4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126309178
• Molecular Formula: C31H20BrClF3N3O5
• Molecular Weight: 686.87 g/mol
• Exact Mass: 685.02
• IUPAC Name: 4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H20BrClF3N3O5/c1-43-24-14-20(25(32)26(33)27(24)44-16-17-9-11-18(12-10-17)30(41)42)15-37-39-28(19-5-4-6-21(13-19)31(34,35)36)38-23-8-3-2-7-22(23)29(39)40/h2-15H,16H2,1H3,(H,41,42)
• InChIKey: GKGFVOZLQYYUAK-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 103.01 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	686.87
LogP ≤ 5	7.67
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 4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126309178) is 4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is GKGFVOZLQYYUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrClF3N3O5/c1-43-24-14-20(25(32)26(33)27(24)44-16-17-9-11-18(12-10-17)30(41)42)15-37-39-28(19-5-4-6-21(13-19)31(34,35)36)38-23-8-3-2-7-22(23)29(39)40/h2-15H,16H2,1H3,(H,41,42).

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

4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 686.87 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126309178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).