2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide

C32H24BrF3N4O4 — CID 126287654

About 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide

2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126287654) has the molecular formula C32H24BrF3N4O4 and a molecular weight of 665.47 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126287654
• Molecular Formula: C32H24BrF3N4O4
• Molecular Weight: 665.47 g/mol
• Exact Mass: 664.09
• IUPAC Name: 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C32H24BrF3N4O4/c1-2-43-27-16-21(25(33)17-28(27)44-19-29(41)38-23-11-4-3-5-12-23)18-37-40-30(20-9-8-10-22(15-20)32(34,35)36)39-26-14-7-6-13-24(26)31(40)42/h3-18H,2,19H2,1H3,(H,38,41)
• InChIKey: MPEQVCXITIEHSU-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.47
LogP ≤ 5	7.14
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-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (CID 126287654) is 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The InChIKey is MPEQVCXITIEHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrF3N4O4/c1-2-43-27-16-21(25(33)17-28(27)44-19-29(41)38-23-11-4-3-5-12-23)18-37-40-30(20-9-8-10-22(15-20)32(34,35)36)39-26-14-7-6-13-24(26)31(40)42/h3-18H,2,19H2,1H3,(H,38,41).

What are the key properties of 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 665.47 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126287654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).