2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid

C25H16Br2F3N3O5 — CID 126287902

About 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid

2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 126287902) has the molecular formula C25H16Br2F3N3O5 and a molecular weight of 655.22 g/mol. Its IUPAC name is 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
• PubChem CID: 126287902
• Molecular Formula: C25H16Br2F3N3O5
• Molecular Weight: 655.22 g/mol
• Exact Mass: 652.94
• IUPAC Name: 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
• SMILES: COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)O
• InChI: InChI=1S/C25H16Br2F3N3O5/c1-37-18-10-14(20(26)21(27)22(18)38-12-19(34)35)11-31-33-23(13-5-4-6-15(9-13)25(28,29)30)32-17-8-3-2-7-16(17)24(33)36/h2-11H,12H2,1H3,(H,34,35)
• InChIKey: OARSYVYBDRSJKW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.22
LogP ≤ 5	5.96
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-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid (CID 126287902) is 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid is COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)O.

What is the InChIKey of 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

The InChIKey is OARSYVYBDRSJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Br2F3N3O5/c1-37-18-10-14(20(26)21(27)22(18)38-12-19(34)35)11-31-33-23(13-5-4-6-15(9-13)25(28,29)30)32-17-8-3-2-7-16(17)24(33)36/h2-11H,12H2,1H3,(H,34,35).

What are the key properties of 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 655.22 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126287902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).