2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane

C21H35Cl2FN2O4 — CID 175388291

About 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane

2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane (PubChem CID 175388291) has the molecular formula C21H35Cl2FN2O4 and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane.

Molecular Properties

• Compound Name: 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane
• PubChem CID: 175388291
• Molecular Formula: C21H35Cl2FN2O4
• Molecular Weight: 469.43 g/mol
• Exact Mass: 468.20
• IUPAC Name: 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane
• SMILES: CCCCCCCOCCCCCCC.Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl
• InChI: InChI=1S/C14H30O.C7H5Cl2FN2O3/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h3-14H2,1-2H3;1H2,(H2,11,12)(H,13,14)
• InChIKey: ZIPDNLXXGPHIFP-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.43
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane?

The IUPAC name of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane (CID 175388291) is 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane.

What is the SMILES notation for 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane?

The canonical SMILES for 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane is CCCCCCCOCCCCCCC.Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl.

What is the InChIKey of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane?

The InChIKey is ZIPDNLXXGPHIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O.C7H5Cl2FN2O3/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h3-14H2,1-2H3;1H2,(H2,11,12)(H,13,14).

What are the key properties of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane?

2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane has a molecular weight of 469.43 g/mol, XLogP of 6.52, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;1-heptoxyheptane is sourced from PubChem (CID 175388291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).