3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid

C35H41F3O6S — CID 19382499

About 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid

3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid (PubChem CID 19382499) has the molecular formula C35H41F3O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
• PubChem CID: 19382499
• Molecular Formula: C35H41F3O6S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.26
• IUPAC Name: 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
• SMILES: CCCCCOC(COc1ccc(C(=O)C(F)(F)F)cc1)COc1ccc(C(CCCc2ccccc2)SCCC(=O)O)cc1
• InChI: InChI=1S/C35H41F3O6S/c1-2-3-7-22-42-31(25-44-30-19-15-28(16-20-30)34(41)35(36,37)38)24-43-29-17-13-27(14-18-29)32(45-23-21-33(39)40)12-8-11-26-9-5-4-6-10-26/h4-6,9-10,13-20,31-32H,2-3,7-8,11-12,21-25H2,1H3,(H,39,40)
• InChIKey: NRZYFOYOMFFSES-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?

The IUPAC name of 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid (CID 19382499) is 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?

The canonical SMILES for 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid is CCCCCOC(COc1ccc(C(=O)C(F)(F)F)cc1)COc1ccc(C(CCCc2ccccc2)SCCC(=O)O)cc1.

What is the InChIKey of 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?

The InChIKey is NRZYFOYOMFFSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3O6S/c1-2-3-7-22-42-31(25-44-30-19-15-28(16-20-30)34(41)35(36,37)38)24-43-29-17-13-27(14-18-29)32(45-23-21-33(39)40)12-8-11-26-9-5-4-6-10-26/h4-6,9-10,13-20,31-32H,2-3,7-8,11-12,21-25H2,1H3,(H,39,40).

What are the key properties of 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?

3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid has a molecular weight of 646.77 g/mol, XLogP of 8.74, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[2-pentoxy-3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid is sourced from PubChem (CID 19382499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).