2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid

C29H27F3O4 — CID 11340928

About 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid

2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid (PubChem CID 11340928) has the molecular formula C29H27F3O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid
• PubChem CID: 11340928
• Molecular Formula: C29H27F3O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.19
• IUPAC Name: 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid
• SMILES: Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccccc2C(F)(F)F)c(O)c(C(C)C)c1
• InChI: InChI=1S/C29H27F3O4/c1-17(2)24-14-20(15-25-18(3)11-23(12-19(25)4)36-16-27(33)34)13-22(28(24)35)10-9-21-7-5-6-8-26(21)29(30,31)32/h5-8,11-14,17,35H,15-16H2,1-4H3,(H,33,34)
• InChIKey: BAUNONYAOBFXRT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid?

The IUPAC name of 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid (CID 11340928) is 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccccc2C(F)(F)F)c(O)c(C(C)C)c1.

What is the InChIKey of 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid?

The InChIKey is BAUNONYAOBFXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O4/c1-17(2)24-14-20(15-25-18(3)11-23(12-19(25)4)36-16-27(33)34)13-22(28(24)35)10-9-21-7-5-6-8-26(21)29(30,31)32/h5-8,11-14,17,35H,15-16H2,1-4H3,(H,33,34).

What are the key properties of 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid?

2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 496.53 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-hydroxy-3-propan-2-yl-5-[2-[2-(trifluoromethyl)phenyl]ethynyl]phenyl]methyl]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 11340928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).