2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid

C25H24FNO4 — CID 141100568

About 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid

2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 141100568) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
• PubChem CID: 141100568
• Molecular Formula: C25H24FNO4
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.17
• IUPAC Name: 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
• SMILES: CC/C(=N\OCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C25H24FNO4/c1-2-22(20-13-11-19(12-14-20)18-7-4-3-5-8-18)27-31-16-15-30-23-10-6-9-21(25(23)26)17-24(28)29/h3-14H,2,15-17H2,1H3,(H,28,29)/b27-22+
• InChIKey: DLVFRLMKBJOYKK-HPNDGRJYSA-N
• XLogP: 5.33
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	5.33
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-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid (CID 141100568) is 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid is CC/C(=N\OCCOc1cccc(CC(=O)O)c1F)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is DLVFRLMKBJOYKK-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-2-22(20-13-11-19(12-14-20)18-7-4-3-5-8-18)27-31-16-15-30-23-10-6-9-21(25(23)26)17-24(28)29/h3-14H,2,15-17H2,1H3,(H,28,29)/b27-22+.

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

2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid has a molecular weight of 421.47 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 141100568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).