2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid

C26H24FNO4 — CID 173169048

About 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid

2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid (PubChem CID 173169048) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid
• PubChem CID: 173169048
• Molecular Formula: C26H24FNO4
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.17
• IUPAC Name: 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid
• SMILES: O=C(O)Cc1cccc(OCCON=C2CCCc3cc(-c4ccccc4)ccc32)c1F
• InChI: InChI=1S/C26H24FNO4/c27-26-21(17-25(29)30)9-5-11-24(26)31-14-15-32-28-23-10-4-8-20-16-19(12-13-22(20)23)18-6-2-1-3-7-18/h1-3,5-7,9,11-13,16H,4,8,10,14-15,17H2,(H,29,30)
• InChIKey: MSPVDRBDSPMQFI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	5.26
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-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid (CID 173169048) is 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCCON=C2CCCc3cc(-c4ccccc4)ccc32)c1F.

What is the InChIKey of 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid?

The InChIKey is MSPVDRBDSPMQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4/c27-26-21(17-25(29)30)9-5-11-24(26)31-14-15-32-28-23-10-4-8-20-16-19(12-13-22(20)23)18-6-2-1-3-7-18/h1-3,5-7,9,11-13,16H,4,8,10,14-15,17H2,(H,29,30).

What are the key properties of 2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid?

2-[2-fluoro-3-[2-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid has a molecular weight of 433.48 g/mol, XLogP of 5.26, 8 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-[(6-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 173169048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).