2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid

C24H20F3NO3 — CID 59219227

About 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid

2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid (PubChem CID 59219227) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
• PubChem CID: 59219227
• Molecular Formula: C24H20F3NO3
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.14
• IUPAC Name: 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
• SMILES: C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1
• InChI: InChI=1S/C24H20F3NO3/c1-16(28-31-15-17-5-11-22(12-6-17)24(25,26)27)19-7-9-20(10-8-19)21-4-2-3-18(13-21)14-23(29)30/h2-13H,14-15H2,1H3,(H,29,30)/b28-16+
• InChIKey: SHGRCQQOBHHFBU-LQKURTRISA-N
• XLogP: 5.94
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid (CID 59219227) is 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1.

What is the InChIKey of 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?

The InChIKey is SHGRCQQOBHHFBU-LQKURTRISA-N. The full InChI is InChI=1S/C24H20F3NO3/c1-16(28-31-15-17-5-11-22(12-6-17)24(25,26)27)19-7-9-20(10-8-19)21-4-2-3-18(13-21)14-23(29)30/h2-13H,14-15H2,1H3,(H,29,30)/b28-16+.

What are the key properties of 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?

2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid has a molecular weight of 427.42 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59219227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).