2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid

C32H32F6O3 — CID 15941841

About 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid

2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid (PubChem CID 15941841) has the molecular formula C32H32F6O3 and a molecular weight of 578.59 g/mol. Its IUPAC name is 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
• PubChem CID: 15941841
• Molecular Formula: C32H32F6O3
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.23
• IUPAC Name: 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
• SMILES: CCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cc2)c(C)c1
• InChI: InChI=1S/C32H32F6O3/c1-5-29(6-2,26-13-14-27(21(4)18-26)24-9-7-22(8-10-24)19-28(39)40)25-12-11-23(20(3)17-25)15-16-30(41,31(33,34)35)32(36,37)38/h7-18,41H,5-6,19H2,1-4H3,(H,39,40)/b16-15+
• InChIKey: LHAWTMVWBHIFTO-FOCLMDBBSA-N
• XLogP: 8.57
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid (CID 15941841) is 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid is CCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cc2)c(C)c1.

What is the InChIKey of 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?

The InChIKey is LHAWTMVWBHIFTO-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H32F6O3/c1-5-29(6-2,26-13-14-27(21(4)18-26)24-9-7-22(8-10-24)19-28(39)40)25-12-11-23(20(3)17-25)15-16-30(41,31(33,34)35)32(36,37)38/h7-18,41H,5-6,19H2,1-4H3,(H,39,40)/b16-15+.

What are the key properties of 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?

2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 578.59 g/mol, XLogP of 8.57, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 15941841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).