5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid

C36H28F10O5 — CID 159159983

About 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid

5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid (PubChem CID 159159983) has the molecular formula C36H28F10O5 and a molecular weight of 730.59 g/mol. Its IUPAC name is 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid
• PubChem CID: 159159983
• Molecular Formula: C36H28F10O5
• Molecular Weight: 730.59 g/mol
• Exact Mass: 730.18
• IUPAC Name: 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid
• SMILES: O=C(O)CCCCOc1ccc(C[C@@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1
• InChI: InChI=1S/C36H28F10O5/c37-25-9-7-23(8-10-25)34(20-31(47)22-6-13-30(39)29(15-22)35(42,43)44,24-16-26(38)18-28(17-24)51-36(45,46)33(40)41)19-21-4-11-27(12-5-21)50-14-2-1-3-32(48)49/h4-13,15-18,33H,1-3,14,19-20H2,(H,48,49)/t34-/m1/s1
• InChIKey: KKJDWMCCVPDKFH-UUWRZZSWSA-N
• XLogP: 9.79
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.59
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid?

The IUPAC name of 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid (CID 159159983) is 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid.

What is the SMILES notation for 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid?

The canonical SMILES for 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid is O=C(O)CCCCOc1ccc(C[C@@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.

What is the InChIKey of 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid?

The InChIKey is KKJDWMCCVPDKFH-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H28F10O5/c37-25-9-7-23(8-10-25)34(20-31(47)22-6-13-30(39)29(15-22)35(42,43)44,24-16-26(38)18-28(17-24)51-36(45,46)33(40)41)19-21-4-11-27(12-5-21)50-14-2-1-3-32(48)49/h4-13,15-18,33H,1-3,14,19-20H2,(H,48,49)/t34-/m1/s1.

What are the key properties of 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid?

5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid has a molecular weight of 730.59 g/mol, XLogP of 9.79, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]pentanoic acid is sourced from PubChem (CID 159159983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).