2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid

C26H27F3O4S — CID 162578422

About 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid (PubChem CID 162578422) has the molecular formula C26H27F3O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid
• PubChem CID: 162578422
• Molecular Formula: C26H27F3O4S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid
• SMILES: CC1=C([C@@H](C)Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)SC(c2ccc(C(F)(F)F)cc2)=CC1
• InChI: InChI=1S/C26H27F3O4S/c1-15-6-13-22(18-7-9-19(10-8-18)26(27,28)29)34-23(15)17(3)32-20-11-12-21(16(2)14-20)33-25(4,5)24(30)31/h7-14,17H,6H2,1-5H3,(H,30,31)/t17-/m1/s1
• InChIKey: OFNAOJYFGBZLSA-QGZVFWFLSA-N
• XLogP: 7.48
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid (CID 162578422) is 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid is CC1=C([C@@H](C)Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)SC(c2ccc(C(F)(F)F)cc2)=CC1.

What is the InChIKey of 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid?

The InChIKey is OFNAOJYFGBZLSA-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27F3O4S/c1-15-6-13-22(18-7-9-19(10-8-18)26(27,28)29)34-23(15)17(3)32-20-11-12-21(16(2)14-20)33-25(4,5)24(30)31/h7-14,17H,6H2,1-5H3,(H,30,31)/t17-/m1/s1.

What are the key properties of 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid?

2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid has a molecular weight of 492.56 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 162578422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).