2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid

C22H24F3NO4 — CID 141100553

About 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid

2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 141100553) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid
• PubChem CID: 141100553
• Molecular Formula: C22H24F3NO4
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.17
• IUPAC Name: 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid
• SMILES: CCCC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H24F3NO4/c1-2-3-7-20(17-8-10-18(11-9-17)22(23,24)25)26-30-13-12-29-19-6-4-5-16(14-19)15-21(27)28/h4-6,8-11,14H,2-3,7,12-13,15H2,1H3,(H,27,28)/b26-20+
• InChIKey: QGUKMCBLQFSEEO-LHLOQNFPSA-N
• XLogP: 5.32
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid (CID 141100553) is 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid is CCCC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid?

The InChIKey is QGUKMCBLQFSEEO-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-2-3-7-20(17-8-10-18(11-9-17)22(23,24)25)26-30-13-12-29-19-6-4-5-16(14-19)15-21(27)28/h4-6,8-11,14H,2-3,7,12-13,15H2,1H3,(H,27,28)/b26-20+.

What are the key properties of 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid?

2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 423.43 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(E)-1-[4-(trifluoromethyl)phenyl]pentylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 141100553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).