2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid

C₂₉H₃₈FNO₃ — CID 141074395

About 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid

2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid (PubChem CID 141074395) has the molecular formula C₂₉H₃₈FNO₃ and a molecular weight of 467.63 g/mol. Its IUPAC name is 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid
• PubChem CID: 141074395
• Molecular Formula: C₂₉H₃₈FNO₃
• Molecular Weight: 467.63 g/mol
• Exact Mass: 467.28
• IUPAC Name: 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid
• SMILES: CCCCCCCCCCC#Cc1ccc(CN(CCc2ccccc2F)OCC(=O)O)cc1
• InChI: InChI=1S/C29H38FNO3/c1-2-3-4-5-6-7-8-9-10-11-14-25-17-19-26(20-18-25)23-31(34-24-29(32)33)22-21-27-15-12-13-16-28(27)30/h12-13,15-20H,2-10,21-24H2,1H3,(H,32,33)
• InChIKey: HOMFFURDKYLEJD-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.63
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid?

The IUPAC name of 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid (CID 141074395) is 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid.

What is the SMILES notation for 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid?

The canonical SMILES for 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid is CCCCCCCCCCC#Cc1ccc(CN(CCc2ccccc2F)OCC(=O)O)cc1.

What is the InChIKey of 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid?

The InChIKey is HOMFFURDKYLEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FNO3/c1-2-3-4-5-6-7-8-9-10-11-14-25-17-19-26(20-18-25)23-31(34-24-29(32)33)22-21-27-15-12-13-16-28(27)30/h12-13,15-20H,2-10,21-24H2,1H3,(H,32,33).

What are the key properties of 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid?

2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid has a molecular weight of 467.63 g/mol, XLogP of 6.77, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid is sourced from PubChem (CID 141074395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141074395 — identifiers, structure, computed properties (public domain)

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