methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

C28H23BrF3N3O5 — CID 126301116

About methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate

methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126301116) has the molecular formula C28H23BrF3N3O5 and a molecular weight of 618.41 g/mol. Its IUPAC name is methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126301116
• Molecular Formula: C28H23BrF3N3O5
• Molecular Weight: 618.41 g/mol
• Exact Mass: 617.08
• IUPAC Name: methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C28H23BrF3N3O5/c1-4-39-23-13-17(12-21(29)24(23)40-16(2)27(37)38-3)15-33-35-25(18-8-7-9-19(14-18)28(30,31)32)34-22-11-6-5-10-20(22)26(35)36/h5-16H,4H2,1-3H3/t16-/m0/s1
• InChIKey: NIGOQKWUZKRFJC-INIZCTEOSA-N
• XLogP: 6.07
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.41
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126301116) is methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is NIGOQKWUZKRFJC-INIZCTEOSA-N. The full InChI is InChI=1S/C28H23BrF3N3O5/c1-4-39-23-13-17(12-21(29)24(23)40-16(2)27(37)38-3)15-33-35-25(18-8-7-9-19(14-18)28(30,31)32)34-22-11-6-5-10-20(22)26(35)36/h5-16H,4H2,1-3H3/t16-/m0/s1.

What are the key properties of methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate?

methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 618.41 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126301116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).