3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid

C43H49F3O6 — CID 54276435

About 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid

3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid (PubChem CID 54276435) has the molecular formula C43H49F3O6 and a molecular weight of 718.85 g/mol. Its IUPAC name is 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid
• PubChem CID: 54276435
• Molecular Formula: C43H49F3O6
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.35
• IUPAC Name: 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid
• SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(-c3ccccc3)c(C(=O)OC(CCCCCOCC)C(F)(F)F)c2)cc1
• InChI: InChI=1S/C43H49F3O6/c1-3-5-6-7-8-15-28-51-35-23-19-32(20-24-35)36-26-22-34(41(47)48)30-38(36)33-21-25-37(31-16-11-9-12-17-31)39(29-33)42(49)52-40(43(44,45)46)18-13-10-14-27-50-4-2/h9,11-12,16-17,19-26,29-30,40H,3-8,10,13-15,18,27-28H2,1-2H3,(H,47,48)
• InChIKey: RNSZEZYXHOWFGX-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid?

The IUPAC name of 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid (CID 54276435) is 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid.

What is the SMILES notation for 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid?

The canonical SMILES for 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid is CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(-c3ccccc3)c(C(=O)OC(CCCCCOCC)C(F)(F)F)c2)cc1.

What is the InChIKey of 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid?

The InChIKey is RNSZEZYXHOWFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F3O6/c1-3-5-6-7-8-15-28-51-35-23-19-32(20-24-35)36-26-22-34(41(47)48)30-38(36)33-21-25-37(31-16-11-9-12-17-31)39(29-33)42(49)52-40(43(44,45)46)18-13-10-14-27-50-4-2/h9,11-12,16-17,19-26,29-30,40H,3-8,10,13-15,18,27-28H2,1-2H3,(H,47,48).

What are the key properties of 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid?

3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid has a molecular weight of 718.85 g/mol, XLogP of 11.81, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonyl-4-phenylphenyl]-4-(4-octoxyphenyl)benzoic acid is sourced from PubChem (CID 54276435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).