2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid

C31H31F7O4 — CID 88968238

About 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid

2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid (PubChem CID 88968238) has the molecular formula C31H31F7O4 and a molecular weight of 600.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
• PubChem CID: 88968238
• Molecular Formula: C31H31F7O4
• Molecular Weight: 600.57 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
• SMILES: CCC(CC)(c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)c(F)c2)c(C)c1
• InChI: InChI=1S/C31H31F7O4/c1-5-28(6-2,22-9-11-24(18(3)13-22)20-7-8-21(16-27(39)40)25(32)15-20)23-10-12-26(19(4)14-23)42-17-29(41,30(33,34)35)31(36,37)38/h7-15,41H,5-6,16-17H2,1-4H3,(H,39,40)
• InChIKey: UPXLSDJMNYZCGW-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid (CID 88968238) is 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid is CCC(CC)(c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)c(F)c2)c(C)c1.

What is the InChIKey of 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?

The InChIKey is UPXLSDJMNYZCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F7O4/c1-5-28(6-2,22-9-11-24(18(3)13-22)20-7-8-21(16-27(39)40)25(32)15-20)23-10-12-26(19(4)14-23)42-17-29(41,30(33,34)35)31(36,37)38/h7-15,41H,5-6,16-17H2,1-4H3,(H,39,40).

What are the key properties of 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?

2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 600.57 g/mol, XLogP of 8.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-methyl-4-[3-[3-methyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 88968238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).