2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile

C24H13ClF3N5O4 — CID 126299491

About 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile

2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile (PubChem CID 126299491) has the molecular formula C24H13ClF3N5O4 and a molecular weight of 527.85 g/mol. Its IUPAC name is 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
• PubChem CID: 126299491
• Molecular Formula: C24H13ClF3N5O4
• Molecular Weight: 527.85 g/mol
• Exact Mass: 527.06
• IUPAC Name: 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
• SMILES: N#CCOc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H13ClF3N5O4/c25-18-10-14(11-20(33(35)36)21(18)37-9-8-29)13-30-32-22(15-4-3-5-16(12-15)24(26,27)28)31-19-7-2-1-6-17(19)23(32)34/h1-7,10-13H,9H2
• InChIKey: XWLIWODAFQGDJE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 123.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.85
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile?

The IUPAC name of 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile (CID 126299491) is 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile is N#CCOc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile?

The InChIKey is XWLIWODAFQGDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF3N5O4/c25-18-10-14(11-20(33(35)36)21(18)37-9-8-29)13-30-32-22(15-4-3-5-16(12-15)24(26,27)28)31-19-7-2-1-6-17(19)23(32)34/h1-7,10-13H,9H2.

What are the key properties of 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile?

2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile has a molecular weight of 527.85 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 126299491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).