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

C27H30F6O3 — CID 76545211

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

3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid (PubChem CID 76545211) has the molecular formula C27H30F6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid
• PubChem CID: 76545211
• Molecular Formula: C27H30F6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid
• SMILES: CCC(CC)(c1ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(CCC(=O)O)c(C)c1
• InChI: InChI=1S/C27H30F6O3/c1-5-24(6-2,21-10-7-19(17(3)15-21)9-12-23(34)35)22-11-8-20(18(4)16-22)13-14-25(36,26(28,29)30)27(31,32)33/h7-8,10-11,13-16,36H,5-6,9,12H2,1-4H3,(H,34,35)
• InChIKey: GFGBKHPYTIIDIG-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid (CID 76545211) is 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid.

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

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

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

The InChIKey is GFGBKHPYTIIDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6O3/c1-5-24(6-2,21-10-7-19(17(3)15-21)9-12-23(34)35)22-11-8-20(18(4)16-22)13-14-25(36,26(28,29)30)27(31,32)33/h7-8,10-11,13-16,36H,5-6,9,12H2,1-4H3,(H,34,35).

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

3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid has a molecular weight of 516.52 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 76545211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).