2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol

C45H32F12O4 — CID 20749749

About 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol

2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol (PubChem CID 20749749) has the molecular formula C45H32F12O4 and a molecular weight of 864.72 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol
• PubChem CID: 20749749
• Molecular Formula: C45H32F12O4
• Molecular Weight: 864.72 g/mol
• Exact Mass: 864.21
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol
• SMILES: Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c(-c2ccccc2OCCCOc2ccccc2-c2cc(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O)c1
• InChI: InChI=1S/C45H32F12O4/c1-24-14-34(26-18-28(42(46,47)48)22-29(19-26)43(49,50)51)40(58)36(16-24)32-8-3-5-10-38(32)60-12-7-13-61-39-11-6-4-9-33(39)37-17-25(2)15-35(41(37)59)27-20-30(44(52,53)54)23-31(21-27)45(55,56)57/h3-6,8-11,14-23,58-59H,7,12-13H2,1-2H3
• InChIKey: TYUMHGWBXBIKJT-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.72
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol (CID 20749749) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol is Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c(-c2ccccc2OCCCOc2ccccc2-c2cc(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2O)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol?

The InChIKey is TYUMHGWBXBIKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32F12O4/c1-24-14-34(26-18-28(42(46,47)48)22-29(19-26)43(49,50)51)40(58)36(16-24)32-8-3-5-10-38(32)60-12-7-13-61-39-11-6-4-9-33(39)37-17-25(2)15-35(41(37)59)27-20-30(44(52,53)54)23-31(21-27)45(55,56)57/h3-6,8-11,14-23,58-59H,7,12-13H2,1-2H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol?

2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol has a molecular weight of 864.72 g/mol, XLogP of 14.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-[2-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol is sourced from PubChem (CID 20749749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).