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

C25H24FNO4 — CID 87833804

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

2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid (PubChem CID 87833804) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
• PubChem CID: 87833804
• Molecular Formula: C25H24FNO4
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.17
• IUPAC Name: 2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
• SMILES: CC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-c2ccccc2F)cc1
• InChI: InChI=1S/C25H24FNO4/c1-2-24(20-12-10-19(11-13-20)22-8-3-4-9-23(22)26)27-31-15-14-30-21-7-5-6-18(16-21)17-25(28)29/h3-13,16H,2,14-15,17H2,1H3,(H,28,29)/b27-24+
• InChIKey: VAXGSIPFSPYPGP-SOYKGTTHSA-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-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid (CID 87833804) is 2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid is CC/C(=N\OCCOc1cccc(CC(=O)O)c1)c1ccc(-c2ccccc2F)cc1.

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

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

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

2-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]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-[3-[2-[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 87833804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).