5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid

C43H60F3NO3 — CID 139802718

About 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid

5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (PubChem CID 139802718) has the molecular formula C43H60F3NO3 and a molecular weight of 695.95 g/mol. Its IUPAC name is 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.

Molecular Properties

• Compound Name: 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
• PubChem CID: 139802718
• Molecular Formula: C43H60F3NO3
• Molecular Weight: 695.95 g/mol
• Exact Mass: 695.45
• IUPAC Name: 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
• SMILES: CCCCCCCCCCCCCCCCc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)nc1
• InChI: InChI=1S/C43H60F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-35-26-29-41(47-33-35)40-32-38(27-28-39(40)37-22-18-16-19-23-37)36(24-20-25-42(48)49)30-31-50-34(2)43(44,45)46/h16,18-19,22-23,26-29,32-34,36H,3-15,17,20-21,24-25,30-31H2,1-2H3,(H,48,49)
• InChIKey: SELVFVDUKIZVLY-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.95
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?

The IUPAC name of 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid (CID 139802718) is 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid.

What is the SMILES notation for 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?

The canonical SMILES for 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is CCCCCCCCCCCCCCCCc1ccc(-c2cc(C(CCCC(=O)O)CCOC(C)C(F)(F)F)ccc2-c2ccccc2)nc1.

What is the InChIKey of 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?

The InChIKey is SELVFVDUKIZVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-35-26-29-41(47-33-35)40-32-38(27-28-39(40)37-22-18-16-19-23-37)36(24-20-25-42(48)49)30-31-50-34(2)43(44,45)46/h16,18-19,22-23,26-29,32-34,36H,3-15,17,20-21,24-25,30-31H2,1-2H3,(H,48,49).

What are the key properties of 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid?

5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid has a molecular weight of 695.95 g/mol, XLogP of 13.14, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(5-hexadecyl-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid is sourced from PubChem (CID 139802718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).