N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide

C31H23F3N4O3 — CID 126300662

About N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide

N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126300662) has the molecular formula C31H23F3N4O3 and a molecular weight of 556.54 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
• PubChem CID: 126300662
• Molecular Formula: C31H23F3N4O3
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.17
• IUPAC Name: N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C31H23F3N4O3/c1-20-7-2-4-11-26(20)36-28(39)19-41-24-15-13-21(14-16-24)18-35-38-29(22-8-6-9-23(17-22)31(32,33)34)37-27-12-5-3-10-25(27)30(38)40/h2-18H,19H2,1H3,(H,36,39)
• InChIKey: MLHHCECMPHDJLP-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
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 N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The IUPAC name of N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide (CID 126300662) is N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide is Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1.

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

The InChIKey is MLHHCECMPHDJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O3/c1-20-7-2-4-11-26(20)36-28(39)19-41-24-15-13-21(14-16-24)18-35-38-29(22-8-6-9-23(17-22)31(32,33)34)37-27-12-5-3-10-25(27)30(38)40/h2-18H,19H2,1H3,(H,36,39).

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

N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 556.54 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126300662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).