5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid

C37H48F3NO4 — CID 139802575

About 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid

5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (PubChem CID 139802575) has the molecular formula C37H48F3NO4 and a molecular weight of 627.79 g/mol. Its IUPAC name is 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.

Molecular Properties

• Compound Name: 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
• PubChem CID: 139802575
• Molecular Formula: C37H48F3NO4
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.35
• IUPAC Name: 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
• SMILES: CCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1
• InChI: InChI=1S/C37H48F3NO4/c1-3-4-5-6-7-8-12-24-45-32-21-23-35(41-27-32)34-26-31(20-22-33(34)30-15-10-9-11-16-30)29(17-13-19-36(42)43)18-14-25-44-28(2)37(38,39)40/h9-11,15-16,20-23,26-29H,3-8,12-14,17-19,24-25H2,1-2H3,(H,42,43)
• InChIKey: CRZLQUBONDPIPH-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?

The IUPAC name of 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (CID 139802575) is 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.

What is the SMILES notation for 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?

The canonical SMILES for 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is CCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1.

What is the InChIKey of 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?

The InChIKey is CRZLQUBONDPIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3NO4/c1-3-4-5-6-7-8-12-24-45-32-21-23-35(41-27-32)34-26-31(20-22-33(34)30-15-10-9-11-16-30)29(17-13-19-36(42)43)18-14-25-44-28(2)37(38,39)40/h9-11,15-16,20-23,26-29H,3-8,12-14,17-19,24-25H2,1-2H3,(H,42,43).

What are the key properties of 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?

5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid has a molecular weight of 627.79 g/mol, XLogP of 10.63, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(5-nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is sourced from PubChem (CID 139802575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).