4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol

C33H35FO3 — CID 68545496

About 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol

4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol (PubChem CID 68545496) has the molecular formula C33H35FO3 and a molecular weight of 498.64 g/mol. Its IUPAC name is 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol.

Molecular Properties

• Compound Name: 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol
• PubChem CID: 68545496
• Molecular Formula: C33H35FO3
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.26
• IUPAC Name: 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol
• SMILES: Cc1cc(C(C)(c2ccc(C(C)(C)c3ccc(O)c(F)c3)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O
• InChI: InChI=1S/C33H35FO3/c1-19-14-26(15-20(2)30(19)36)33(7,27-16-21(3)31(37)22(4)17-27)24-10-8-23(9-11-24)32(5,6)25-12-13-29(35)28(34)18-25/h8-18,35-37H,1-7H3
• InChIKey: NIARWJUARCEGAB-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol?

The IUPAC name of 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol (CID 68545496) is 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol.

What is the SMILES notation for 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol?

The canonical SMILES for 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol is Cc1cc(C(C)(c2ccc(C(C)(C)c3ccc(O)c(F)c3)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O.

What is the InChIKey of 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol?

The InChIKey is NIARWJUARCEGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FO3/c1-19-14-26(15-20(2)30(19)36)33(7,27-16-21(3)31(37)22(4)17-27)24-10-8-23(9-11-24)32(5,6)25-12-13-29(35)28(34)18-25/h8-18,35-37H,1-7H3.

What are the key properties of 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol?

4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol has a molecular weight of 498.64 g/mol, XLogP of 7.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol is sourced from PubChem (CID 68545496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).