2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile

C24H14ClF3N4O2 — CID 126298514

About 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile

2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile (PubChem CID 126298514) has the molecular formula C24H14ClF3N4O2 and a molecular weight of 482.85 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
• PubChem CID: 126298514
• Molecular Formula: C24H14ClF3N4O2
• Molecular Weight: 482.85 g/mol
• Exact Mass: 482.08
• IUPAC Name: 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
• SMILES: N#CCOc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C24H14ClF3N4O2/c25-18-8-9-21(34-11-10-29)16(13-18)14-30-32-22(15-4-3-5-17(12-15)24(26,27)28)31-20-7-2-1-6-19(20)23(32)33/h1-9,12-14H,11H2
• InChIKey: GIYUZLVXMYRBLM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 80.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.85
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile?

The IUPAC name of 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile (CID 126298514) is 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile is N#CCOc1ccc(Cl)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.

What is the InChIKey of 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile?

The InChIKey is GIYUZLVXMYRBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N4O2/c25-18-8-9-21(34-11-10-29)16(13-18)14-30-32-22(15-4-3-5-17(12-15)24(26,27)28)31-20-7-2-1-6-19(20)23(32)33/h1-9,12-14H,11H2.

What are the key properties of 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile?

2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile has a molecular weight of 482.85 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 126298514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).