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

C43H60F3NO4 — CID 139802595

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

5-[3-(5-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (PubChem CID 139802595) has the molecular formula C43H60F3NO4 and a molecular weight of 711.95 g/mol. Its IUPAC name is 5-[3-(5-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.

Molecular Properties

• Compound Name: 5-[3-(5-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
• PubChem CID: 139802595
• Molecular Formula: C43H60F3NO4
• Molecular Weight: 711.95 g/mol
• Exact Mass: 711.45
• IUPAC Name: 5-[3-(5-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
• SMILES: CCCCCCCCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1
• InChI: InChI=1S/C43H60F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-30-51-38-27-29-41(47-33-38)40-32-37(26-28-39(40)36-21-16-15-17-22-36)35(23-19-25-42(48)49)24-20-31-50-34(2)43(44,45)46/h15-17,21-22,26-29,32-35H,3-14,18-20,23-25,30-31H2,1-2H3,(H,48,49)
• InChIKey: QGZNMQVVPLFVCC-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.95
LogP ≤ 5	12.97
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-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid?

The IUPAC name of 5-[3-(5-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid (CID 139802595) is 5-[3-(5-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid.

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

The canonical SMILES for 5-[3-(5-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is CCCCCCCCCCCCCCCOc1ccc(-c2cc(C(CCCOC(C)C(F)(F)F)CCCC(=O)O)ccc2-c2ccccc2)nc1.

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

The InChIKey is QGZNMQVVPLFVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-30-51-38-27-29-41(47-33-38)40-32-37(26-28-39(40)36-21-16-15-17-22-36)35(23-19-25-42(48)49)24-20-31-50-34(2)43(44,45)46/h15-17,21-22,26-29,32-35H,3-14,18-20,23-25,30-31H2,1-2H3,(H,48,49).

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

5-[3-(5-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid has a molecular weight of 711.95 g/mol, XLogP of 12.97, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(5-pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid is sourced from PubChem (CID 139802595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).