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

C26H18Br2F3N3O5 — CID 126298756

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

(2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126298756) has the molecular formula C26H18Br2F3N3O5 and a molecular weight of 669.25 g/mol. Its IUPAC name is (2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126298756
• Molecular Formula: C26H18Br2F3N3O5
• Molecular Weight: 669.25 g/mol
• Exact Mass: 666.96
• IUPAC Name: (2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C26H18Br2F3N3O5/c1-13(25(36)37)39-22-19(38-2)11-15(20(27)21(22)28)12-32-34-23(14-6-5-7-16(10-14)26(29,30)31)33-18-9-4-3-8-17(18)24(34)35/h3-13H,1-2H3,(H,36,37)/t13-/m0/s1
• InChIKey: FCXVDFOOGYZPGU-ZDUSSCGKSA-N
• XLogP: 6.35
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.25
LogP ≤ 5	6.35
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 (2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126298756) is (2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O.

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

The InChIKey is FCXVDFOOGYZPGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H18Br2F3N3O5/c1-13(25(36)37)39-22-19(38-2)11-15(20(27)21(22)28)12-32-34-23(14-6-5-7-16(10-14)26(29,30)31)33-18-9-4-3-8-17(18)24(34)35/h3-13H,1-2H3,(H,36,37)/t13-/m0/s1.

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

(2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 669.25 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126298756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).