(2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

C25H17F3IN3O4 — CID 126301687

About (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

(2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126301687) has the molecular formula C25H17F3IN3O4 and a molecular weight of 607.33 g/mol. Its IUPAC name is (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126301687
• Molecular Formula: C25H17F3IN3O4
• Molecular Weight: 607.33 g/mol
• Exact Mass: 607.02
• IUPAC Name: (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: C[C@@H](Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1I)C(=O)O
• InChI: InChI=1S/C25H17F3IN3O4/c1-14(24(34)35)36-21-10-9-15(11-19(21)29)13-30-32-22(16-5-4-6-17(12-16)25(26,27)28)31-20-8-3-2-7-18(20)23(32)33/h2-14H,1H3,(H,34,35)/t14-/m1/s1
• InChIKey: FOGSJHSNVMVYLN-CQSZACIVSA-N
• XLogP: 5.42
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.33
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126301687) is (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is C[C@@H](Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1I)C(=O)O.

What is the InChIKey of (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The InChIKey is FOGSJHSNVMVYLN-CQSZACIVSA-N. The full InChI is InChI=1S/C25H17F3IN3O4/c1-14(24(34)35)36-21-10-9-15(11-19(21)29)13-30-32-22(16-5-4-6-17(12-16)25(26,27)28)31-20-8-3-2-7-18(20)23(32)33/h2-14H,1H3,(H,34,35)/t14-/m1/s1.

What are the key properties of (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

(2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 607.33 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126301687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).